2-[1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoro-4-methylpiperidin-4-yl]acetonitrile;ethane

C22H31F2N3 — CID 145395148

IUPAC2-[1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoro-4-methylpiperidin-4-yl]acetonitrile;ethane
SMILESCC.CC1(CC#N)CCN(Cc2ccc(C3=CCCCC3)nc2F)CC1F
InChIInChI=1S/C20H25F2N3.C2H6/c1-20(9-11-23)10-12-25(14-18(20)21)13-16-7-8-17(24-19(16)22)15-5-3-2-4-6-15;1-2/h5,7-8,18H,2-4,6,9-10,12-14H2,1H3;1-2H3
InChIKeyBUILJZYQHPQZPY-UHFFFAOYSA-N
MW375.51 g/mol
LogP5.67
Rot. Bonds4

About 2-[1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoro-4-methylpiperidin-4-yl]acetonitrile;ethane

2-[1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoro-4-methylpiperidin-4-yl]acetonitrile;ethane (PubChem CID 145395148) has the molecular formula C22H31F2N3 and a molecular weight of 375.51 g/mol. Its IUPAC name is 2-[1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoro-4-methylpiperidin-4-yl]acetonitrile;ethane.

Molecular Properties

Compound Name2-[1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoro-4-methylpiperidin-4-yl]acetonitrile;ethane
PubChem CID145395148
Molecular FormulaC22H31F2N3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Name2-[1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoro-4-methylpiperidin-4-yl]acetonitrile;ethane
SMILESCC.CC1(CC#N)CCN(Cc2ccc(C3=CCCCC3)nc2F)CC1F
InChIInChI=1S/C20H25F2N3.C2H6/c1-20(9-11-23)10-12-25(14-18(20)21)13-16-7-8-17(24-19(16)22)15-5-3-2-4-6-15;1-2/h5,7-8,18H,2-4,6,9-10,12-14H2,1H3;1-2H3
InChIKeyBUILJZYQHPQZPY-UHFFFAOYSA-N
XLogP5.67
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.51
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoro-4-methylpiperidin-4-yl]acetonitrile;ethane with MolForge

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Related Compounds

ethane;2-[3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]-4-methylpiperidin-4-yl]acetonitrile
CID 145395276
ethane;2-[1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoro-4-methylpiperidin-4-yl]acetonitrile
CID 145394804
2-(cyclohexen-1-yl)-6-fluoroquinoline
CID 140669523
1-benzyl-4-tert-butyl-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-methoxyphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-phenylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(3-phenylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-piperidin-1-ylphenyl)methyl]piperidine;ethane;2-[(3S,4R)-3-fluoro-4-methyl-1-[(4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile
CID 161427937
2-(1-benzyl-4-methylpiperidin-4-yl)acetonitrile;ethane
CID 145395092
2-[1-[(4-benzylphenyl)methyl]-4-methylpiperidin-4-yl]acetonitrile;ethane
CID 145395264
2-[4-tert-butyl-1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-3-fluoro-1-[(2-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[(4-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-3-fluoro-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[(2-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile;2-[3-fluoro-1-[(3-hydroxy-4-phenylphenyl)methyl]-4-propan-2-ylpiperidin-4-yl]acetonitrile;2-[4-propan-2-yl-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]acetonitrile
CID 160982893
1-[4-(cyanomethyl)-1-[[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(methylamino)pyrazole-4-carboxamide
CID 166883001
7,7-difluoro-3-[(4-fluoro-2-iodophenyl)methyl]-6-methyl-3-azabicyclo[4.1.0]heptane
CID 166237791
N-[4-[amino(hydroxy)methyl]-2-[(3R,4R)-4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3,4-dihydropyrazol-5-yl]cyclopropanecarboxamide
CID 166883325
1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile
CID 103994039
4-fluoro-4-methyl-1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]piperidine
CID 138699848

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoro-4-methylpiperidin-4-yl]acetonitrile;ethane?
The IUPAC name of 2-[1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoro-4-methylpiperidin-4-yl]acetonitrile;ethane (CID 145395148) is 2-[1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoro-4-methylpiperidin-4-yl]acetonitrile;ethane.
What is the SMILES notation for 2-[1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoro-4-methylpiperidin-4-yl]acetonitrile;ethane?
The canonical SMILES for 2-[1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoro-4-methylpiperidin-4-yl]acetonitrile;ethane is CC.CC1(CC#N)CCN(Cc2ccc(C3=CCCCC3)nc2F)CC1F.
What is the InChIKey of 2-[1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoro-4-methylpiperidin-4-yl]acetonitrile;ethane?
The InChIKey is BUILJZYQHPQZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N3.C2H6/c1-20(9-11-23)10-12-25(14-18(20)21)13-16-7-8-17(24-19(16)22)15-5-3-2-4-6-15;1-2/h5,7-8,18H,2-4,6,9-10,12-14H2,1H3;1-2H3.
What are the key properties of 2-[1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoro-4-methylpiperidin-4-yl]acetonitrile;ethane?
2-[1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoro-4-methylpiperidin-4-yl]acetonitrile;ethane has a molecular weight of 375.51 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoro-4-methylpiperidin-4-yl]acetonitrile;ethane is sourced from PubChem (CID 145395148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).