4-butyl-1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-ol;[4-butyl-1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperidin-4-yl] 3-methylbutanoate;[1-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-methylpiperidin-4-yl] N-propan-2-ylcarbamate

C79H123ClF4N4O5 — CID 159903333

IUPAC4-butyl-1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-ol;[4-butyl-1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperidin-4-yl] 3-methylbutanoate;[1-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-methylpiperidin-4-yl] N-propan-2-ylcarbamate
SMILESCC(C)=CC(CC(C)(C)c1ccc(F)cc1)N1CCC(C)(OC(=O)NC(C)C)CC1.CCCCC1(O)CCN(C(C=C(C)C)CC(C)(C)c2ccc(Cl)cc2)CC1.CCCCC1(OC(=O)CC(C)C)CCN(C(C=C(C)C)CC(C)(C)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C30H46F3NO2.C25H39FN2O2.C24H38ClNO/c1-8-9-14-29(36-27(35)20-23(4)5)15-17-34(18-16-29)26(19-22(2)3)21-28(6,7)24-10-12-25(13-11-24)30(31,32)33;1-18(2)16-22(17-24(5,6)20-8-10-21(26)11-9-20)28-14-12-25(7,13-15-28)30-23(29)27-19(3)4;1-6-7-12-24(27)13-15-26(16-14-24)22(17-19(2)3)18-23(4,5)20-8-10-21(25)11-9-20/h10-13,19,23,26H,8-9,14-18,20-21H2,1-7H3;8-11,16,19,22H,12-15,17H2,1-7H3,(H,27,29);8-11,17,22,27H,6-7,12-16,18H2,1-5H3
InChIKeyNWFYKQAPXKKGJX-UHFFFAOYSA-N
MW1320.32 g/mol
LogP20.50
Rot. Bonds26

About 4-butyl-1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-ol;[4-butyl-1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperidin-4-yl] 3-methylbutanoate;[1-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-methylpiperidin-4-yl] N-propan-2-ylcarbamate

4-butyl-1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-ol;[4-butyl-1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperidin-4-yl] 3-methylbutanoate;[1-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-methylpiperidin-4-yl] N-propan-2-ylcarbamate (PubChem CID 159903333) has the molecular formula C79H123ClF4N4O5 and a molecular weight of 1320.32 g/mol. Its IUPAC name is 4-butyl-1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-ol;[4-butyl-1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperidin-4-yl] 3-methylbutanoate;[1-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-methylpiperidin-4-yl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name4-butyl-1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-ol;[4-butyl-1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperidin-4-yl] 3-methylbutanoate;[1-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-methylpiperidin-4-yl] N-propan-2-ylcarbamate
PubChem CID159903333
Molecular FormulaC79H123ClF4N4O5
Molecular Weight1320.32 g/mol
Exact Mass1318.91
IUPAC Name4-butyl-1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-ol;[4-butyl-1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperidin-4-yl] 3-methylbutanoate;[1-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-methylpiperidin-4-yl] N-propan-2-ylcarbamate
SMILESCC(C)=CC(CC(C)(C)c1ccc(F)cc1)N1CCC(C)(OC(=O)NC(C)C)CC1.CCCCC1(O)CCN(C(C=C(C)C)CC(C)(C)c2ccc(Cl)cc2)CC1.CCCCC1(OC(=O)CC(C)C)CCN(C(C=C(C)C)CC(C)(C)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C30H46F3NO2.C25H39FN2O2.C24H38ClNO/c1-8-9-14-29(36-27(35)20-23(4)5)15-17-34(18-16-29)26(19-22(2)3)21-28(6,7)24-10-12-25(13-11-24)30(31,32)33;1-18(2)16-22(17-24(5,6)20-8-10-21(26)11-9-20)28-14-12-25(7,13-15-28)30-23(29)27-19(3)4;1-6-7-12-24(27)13-15-26(16-14-24)22(17-19(2)3)18-23(4,5)20-8-10-21(25)11-9-20/h10-13,19,23,26H,8-9,14-18,20-21H2,1-7H3;8-11,16,19,22H,12-15,17H2,1-7H3,(H,27,29);8-11,17,22,27H,6-7,12-16,18H2,1-5H3
InChIKeyNWFYKQAPXKKGJX-UHFFFAOYSA-N
XLogP20.50
TPSA94.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001320.32
LogP ≤ 520.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-butyl-1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-ol;[4-butyl-1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperidin-4-yl] 3-methylbutanoate;[1-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-methylpiperidin-4-yl] N-propan-2-ylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-ol;[4-butyl-1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperidin-4-yl] 3-methylbutanoate;[1-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-methylpiperidin-4-yl] N-propan-2-ylcarbamate?
The IUPAC name of 4-butyl-1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-ol;[4-butyl-1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperidin-4-yl] 3-methylbutanoate;[1-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-methylpiperidin-4-yl] N-propan-2-ylcarbamate (CID 159903333) is 4-butyl-1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-ol;[4-butyl-1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperidin-4-yl] 3-methylbutanoate;[1-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-methylpiperidin-4-yl] N-propan-2-ylcarbamate.
What is the SMILES notation for 4-butyl-1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-ol;[4-butyl-1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperidin-4-yl] 3-methylbutanoate;[1-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-methylpiperidin-4-yl] N-propan-2-ylcarbamate?
The canonical SMILES for 4-butyl-1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-ol;[4-butyl-1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperidin-4-yl] 3-methylbutanoate;[1-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-methylpiperidin-4-yl] N-propan-2-ylcarbamate is CC(C)=CC(CC(C)(C)c1ccc(F)cc1)N1CCC(C)(OC(=O)NC(C)C)CC1.CCCCC1(O)CCN(C(C=C(C)C)CC(C)(C)c2ccc(Cl)cc2)CC1.CCCCC1(OC(=O)CC(C)C)CCN(C(C=C(C)C)CC(C)(C)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 4-butyl-1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-ol;[4-butyl-1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperidin-4-yl] 3-methylbutanoate;[1-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-methylpiperidin-4-yl] N-propan-2-ylcarbamate?
The InChIKey is NWFYKQAPXKKGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46F3NO2.C25H39FN2O2.C24H38ClNO/c1-8-9-14-29(36-27(35)20-23(4)5)15-17-34(18-16-29)26(19-22(2)3)21-28(6,7)24-10-12-25(13-11-24)30(31,32)33;1-18(2)16-22(17-24(5,6)20-8-10-21(26)11-9-20)28-14-12-25(7,13-15-28)30-23(29)27-19(3)4;1-6-7-12-24(27)13-15-26(16-14-24)22(17-19(2)3)18-23(4,5)20-8-10-21(25)11-9-20/h10-13,19,23,26H,8-9,14-18,20-21H2,1-7H3;8-11,16,19,22H,12-15,17H2,1-7H3,(H,27,29);8-11,17,22,27H,6-7,12-16,18H2,1-5H3.
What are the key properties of 4-butyl-1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-ol;[4-butyl-1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperidin-4-yl] 3-methylbutanoate;[1-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-methylpiperidin-4-yl] N-propan-2-ylcarbamate?
4-butyl-1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-ol;[4-butyl-1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperidin-4-yl] 3-methylbutanoate;[1-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-methylpiperidin-4-yl] N-propan-2-ylcarbamate has a molecular weight of 1320.32 g/mol, XLogP of 20.50, 26 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-ol;[4-butyl-1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperidin-4-yl] 3-methylbutanoate;[1-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-methylpiperidin-4-yl] N-propan-2-ylcarbamate is sourced from PubChem (CID 159903333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).