(3R,4R)-1-(4-acetamidocyclohexanecarbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide

C32H36F7N3O3 — CID 87619975

IUPAC(3R,4R)-1-(4-acetamidocyclohexanecarbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
SMILESCC(=O)NC1CCC(C(=O)N2CC[C@@H](C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](c3ccc(F)cc3C)C2)CC1
InChIInChI=1S/C32H36F7N3O3/c1-18-12-24(33)6-9-26(18)28-17-42(29(44)21-4-7-25(8-5-21)40-19(2)43)11-10-27(28)30(45)41(3)16-20-13-22(31(34,35)36)15-23(14-20)32(37,38)39/h6,9,12-15,21,25,27-28H,4-5,7-8,10-11,16-17H2,1-3H3,(H,40,43)/t21?,25?,27-,28+/m1/s1
InChIKeyMECWDLIBGXVECT-PVGFQDNVSA-N
MW643.64 g/mol
LogP6.46
Rot. Bonds6

About (3R,4R)-1-(4-acetamidocyclohexanecarbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide

(3R,4R)-1-(4-acetamidocyclohexanecarbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide (PubChem CID 87619975) has the molecular formula C32H36F7N3O3 and a molecular weight of 643.64 g/mol. Its IUPAC name is (3R,4R)-1-(4-acetamidocyclohexanecarbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name(3R,4R)-1-(4-acetamidocyclohexanecarbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
PubChem CID87619975
Molecular FormulaC32H36F7N3O3
Molecular Weight643.64 g/mol
Exact Mass643.26
IUPAC Name(3R,4R)-1-(4-acetamidocyclohexanecarbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
SMILESCC(=O)NC1CCC(C(=O)N2CC[C@@H](C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](c3ccc(F)cc3C)C2)CC1
InChIInChI=1S/C32H36F7N3O3/c1-18-12-24(33)6-9-26(18)28-17-42(29(44)21-4-7-25(8-5-21)40-19(2)43)11-10-27(28)30(45)41(3)16-20-13-22(31(34,35)36)15-23(14-20)32(37,38)39/h6,9,12-15,21,25,27-28H,4-5,7-8,10-11,16-17H2,1-3H3,(H,40,43)/t21?,25?,27-,28+/m1/s1
InChIKeyMECWDLIBGXVECT-PVGFQDNVSA-N
XLogP6.46
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.64
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(4-acetamidocyclohexanecarbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide?
The IUPAC name of (3R,4R)-1-(4-acetamidocyclohexanecarbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide (CID 87619975) is (3R,4R)-1-(4-acetamidocyclohexanecarbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for (3R,4R)-1-(4-acetamidocyclohexanecarbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide?
The canonical SMILES for (3R,4R)-1-(4-acetamidocyclohexanecarbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide is CC(=O)NC1CCC(C(=O)N2CC[C@@H](C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](c3ccc(F)cc3C)C2)CC1.
What is the InChIKey of (3R,4R)-1-(4-acetamidocyclohexanecarbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide?
The InChIKey is MECWDLIBGXVECT-PVGFQDNVSA-N. The full InChI is InChI=1S/C32H36F7N3O3/c1-18-12-24(33)6-9-26(18)28-17-42(29(44)21-4-7-25(8-5-21)40-19(2)43)11-10-27(28)30(45)41(3)16-20-13-22(31(34,35)36)15-23(14-20)32(37,38)39/h6,9,12-15,21,25,27-28H,4-5,7-8,10-11,16-17H2,1-3H3,(H,40,43)/t21?,25?,27-,28+/m1/s1.
What are the key properties of (3R,4R)-1-(4-acetamidocyclohexanecarbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide?
(3R,4R)-1-(4-acetamidocyclohexanecarbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide has a molecular weight of 643.64 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(4-acetamidocyclohexanecarbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 87619975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).