2-[4-tert-butyl-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[[4-(cyclohexen-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[[4-(cyclopenten-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-3-fluoro-1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]acetonitrile

C135H177F8N13O2 — CID 160717637

IUPAC2-[4-tert-butyl-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[[4-(cyclohexen-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[[4-(cyclopenten-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-3-fluoro-1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]acetonitrile
SMILESC#Cc1ccc(CN2CCC(CC#N)(C(C)(C)C)C(F)C2)cc1.C=C(C)c1ccc(CN2CCC(CC#N)(C(C)(C)C)C(F)C2)cc1.CC(C)(C)C1(CC#N)CCN(Cc2ccc(-c3ccccc3)c(O)c2F)CC1F.CC(C)(C)C1(CC#N)CCN(Cc2ccc(C3=CCCC3)cc2)CC1F.CC(C)(C)C1(CC#N)CCN(Cc2ccc(C3=CCCCC3)c(O)c2)CC1F.CC(C)(C)C1(CC#N)CCN(Cc2ccc(C3=CCCCC3)nc2F)CC1F
InChIInChI=1S/C24H28F2N2O.C24H33FN2O.C23H31F2N3.C23H31FN2.C21H29FN2.C20H25FN2/c1-23(2,3)24(11-13-27)12-14-28(16-20(24)25)15-18-9-10-19(22(29)21(18)26)17-7-5-4-6-8-17;1-23(2,3)24(11-13-26)12-14-27(17-22(24)25)16-18-9-10-20(21(28)15-18)19-7-5-4-6-8-19;1-22(2,3)23(11-13-26)12-14-28(16-20(23)24)15-18-9-10-19(27-21(18)25)17-7-5-4-6-8-17;1-22(2,3)23(12-14-25)13-15-26(17-21(23)24)16-18-8-10-20(11-9-18)19-6-4-5-7-19;1-16(2)18-8-6-17(7-9-18)14-24-13-11-21(10-12-23,19(22)15-24)20(3,4)5;1-5-16-6-8-17(9-7-16)14-23-13-11-20(10-12-22,18(21)15-23)19(2,3)4/h4-10,20,29H,11-12,14-16H2,1-3H3;7,9-10,15,22,28H,4-6,8,11-12,14,16-17H2,1-3H3;7,9-10,20H,4-6,8,11-12,14-16H2,1-3H3;6,8-11,21H,4-5,7,12-13,15-17H2,1-3H3;6-9,19H,1,10-11,13-15H2,2-5H3;1,6-9,18H,10-11,13-15H2,2-4H3
InChIKeyRSRMEDQJLRXKSS-UHFFFAOYSA-N
MW2165.97 g/mol
LogP32.31
Rot. Bonds23

About 2-[4-tert-butyl-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[[4-(cyclohexen-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[[4-(cyclopenten-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-3-fluoro-1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]acetonitrile

2-[4-tert-butyl-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[[4-(cyclohexen-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[[4-(cyclopenten-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-3-fluoro-1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]acetonitrile (PubChem CID 160717637) has the molecular formula C135H177F8N13O2 and a molecular weight of 2165.97 g/mol. Its IUPAC name is 2-[4-tert-butyl-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[[4-(cyclohexen-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[[4-(cyclopenten-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-3-fluoro-1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-tert-butyl-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[[4-(cyclohexen-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[[4-(cyclopenten-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-3-fluoro-1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]acetonitrile
PubChem CID160717637
Molecular FormulaC135H177F8N13O2
Molecular Weight2165.97 g/mol
Exact Mass2164.40
IUPAC Name2-[4-tert-butyl-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[[4-(cyclohexen-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[[4-(cyclopenten-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-3-fluoro-1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]acetonitrile
SMILESC#Cc1ccc(CN2CCC(CC#N)(C(C)(C)C)C(F)C2)cc1.C=C(C)c1ccc(CN2CCC(CC#N)(C(C)(C)C)C(F)C2)cc1.CC(C)(C)C1(CC#N)CCN(Cc2ccc(-c3ccccc3)c(O)c2F)CC1F.CC(C)(C)C1(CC#N)CCN(Cc2ccc(C3=CCCC3)cc2)CC1F.CC(C)(C)C1(CC#N)CCN(Cc2ccc(C3=CCCCC3)c(O)c2)CC1F.CC(C)(C)C1(CC#N)CCN(Cc2ccc(C3=CCCCC3)nc2F)CC1F
InChIInChI=1S/C24H28F2N2O.C24H33FN2O.C23H31F2N3.C23H31FN2.C21H29FN2.C20H25FN2/c1-23(2,3)24(11-13-27)12-14-28(16-20(24)25)15-18-9-10-19(22(29)21(18)26)17-7-5-4-6-8-17;1-23(2,3)24(11-13-26)12-14-27(17-22(24)25)16-18-9-10-20(21(28)15-18)19-7-5-4-6-8-19;1-22(2,3)23(11-13-26)12-14-28(16-20(23)24)15-18-9-10-19(27-21(18)25)17-7-5-4-6-8-17;1-22(2,3)23(12-14-25)13-15-26(17-21(23)24)16-18-8-10-20(11-9-18)19-6-4-5-7-19;1-16(2)18-8-6-17(7-9-18)14-24-13-11-21(10-12-23,19(22)15-24)20(3,4)5;1-5-16-6-8-17(9-7-16)14-23-13-11-20(10-12-22,18(21)15-23)19(2,3)4/h4-10,20,29H,11-12,14-16H2,1-3H3;7,9-10,15,22,28H,4-6,8,11-12,14,16-17H2,1-3H3;7,9-10,20H,4-6,8,11-12,14-16H2,1-3H3;6,8-11,21H,4-5,7,12-13,15-17H2,1-3H3;6-9,19H,1,10-11,13-15H2,2-5H3;1,6-9,18H,10-11,13-15H2,2-4H3
InChIKeyRSRMEDQJLRXKSS-UHFFFAOYSA-N
XLogP32.31
TPSA215.53 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002165.97
LogP ≤ 532.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[4-tert-butyl-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[[4-(cyclohexen-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[[4-(cyclopenten-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-3-fluoro-1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-tert-butyl-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[[4-(cyclohexen-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[[4-(cyclopenten-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-3-fluoro-1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]acetonitrile?
The IUPAC name of 2-[4-tert-butyl-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[[4-(cyclohexen-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[[4-(cyclopenten-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-3-fluoro-1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]acetonitrile (CID 160717637) is 2-[4-tert-butyl-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[[4-(cyclohexen-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[[4-(cyclopenten-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-3-fluoro-1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[4-tert-butyl-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[[4-(cyclohexen-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[[4-(cyclopenten-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-3-fluoro-1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]acetonitrile?
The canonical SMILES for 2-[4-tert-butyl-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[[4-(cyclohexen-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[[4-(cyclopenten-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-3-fluoro-1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]acetonitrile is C#Cc1ccc(CN2CCC(CC#N)(C(C)(C)C)C(F)C2)cc1.C=C(C)c1ccc(CN2CCC(CC#N)(C(C)(C)C)C(F)C2)cc1.CC(C)(C)C1(CC#N)CCN(Cc2ccc(-c3ccccc3)c(O)c2F)CC1F.CC(C)(C)C1(CC#N)CCN(Cc2ccc(C3=CCCC3)cc2)CC1F.CC(C)(C)C1(CC#N)CCN(Cc2ccc(C3=CCCCC3)c(O)c2)CC1F.CC(C)(C)C1(CC#N)CCN(Cc2ccc(C3=CCCCC3)nc2F)CC1F.
What is the InChIKey of 2-[4-tert-butyl-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[[4-(cyclohexen-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[[4-(cyclopenten-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-3-fluoro-1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]acetonitrile?
The InChIKey is RSRMEDQJLRXKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N2O.C24H33FN2O.C23H31F2N3.C23H31FN2.C21H29FN2.C20H25FN2/c1-23(2,3)24(11-13-27)12-14-28(16-20(24)25)15-18-9-10-19(22(29)21(18)26)17-7-5-4-6-8-17;1-23(2,3)24(11-13-26)12-14-27(17-22(24)25)16-18-9-10-20(21(28)15-18)19-7-5-4-6-8-19;1-22(2,3)23(11-13-26)12-14-28(16-20(23)24)15-18-9-10-19(27-21(18)25)17-7-5-4-6-8-17;1-22(2,3)23(12-14-25)13-15-26(17-21(23)24)16-18-8-10-20(11-9-18)19-6-4-5-7-19;1-16(2)18-8-6-17(7-9-18)14-24-13-11-21(10-12-23,19(22)15-24)20(3,4)5;1-5-16-6-8-17(9-7-16)14-23-13-11-20(10-12-22,18(21)15-23)19(2,3)4/h4-10,20,29H,11-12,14-16H2,1-3H3;7,9-10,15,22,28H,4-6,8,11-12,14,16-17H2,1-3H3;7,9-10,20H,4-6,8,11-12,14-16H2,1-3H3;6,8-11,21H,4-5,7,12-13,15-17H2,1-3H3;6-9,19H,1,10-11,13-15H2,2-5H3;1,6-9,18H,10-11,13-15H2,2-4H3.
What are the key properties of 2-[4-tert-butyl-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[[4-(cyclohexen-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[[4-(cyclopenten-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-3-fluoro-1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]acetonitrile?
2-[4-tert-butyl-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[[4-(cyclohexen-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[[4-(cyclopenten-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-3-fluoro-1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]acetonitrile has a molecular weight of 2165.97 g/mol, XLogP of 32.31, 23 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-tert-butyl-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[[4-(cyclohexen-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[[4-(cyclopenten-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-3-fluoro-1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]acetonitrile is sourced from PubChem (CID 160717637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).