(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxo-2-pyridin-2-ylethyl)-6-phenylpiperidine-3-carboxamide

C30H29F6N3O3 — CID 88969424

IUPAC(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxo-2-pyridin-2-ylethyl)-6-phenylpiperidine-3-carboxamide
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@@](CC(=O)c2ccccn2)(C(N)=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H29F6N3O3/c1-19(20-13-22(29(31,32)33)15-23(14-20)30(34,35)36)42-18-28(21-7-3-2-4-8-21)11-10-27(17-39-28,26(37)41)16-25(40)24-9-5-6-12-38-24/h2-9,12-15,19,39H,10-11,16-18H2,1H3,(H2,37,41)/t19-,27+,28-/m1/s1
InChIKeyGJWJMPWNXIKNTM-KHWNGSORSA-N
MW593.57 g/mol
LogP6.22
Rot. Bonds9

About (3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxo-2-pyridin-2-ylethyl)-6-phenylpiperidine-3-carboxamide

(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxo-2-pyridin-2-ylethyl)-6-phenylpiperidine-3-carboxamide (PubChem CID 88969424) has the molecular formula C30H29F6N3O3 and a molecular weight of 593.57 g/mol. Its IUPAC name is (3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxo-2-pyridin-2-ylethyl)-6-phenylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxo-2-pyridin-2-ylethyl)-6-phenylpiperidine-3-carboxamide
PubChem CID88969424
Molecular FormulaC30H29F6N3O3
Molecular Weight593.57 g/mol
Exact Mass593.21
IUPAC Name(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxo-2-pyridin-2-ylethyl)-6-phenylpiperidine-3-carboxamide
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@@](CC(=O)c2ccccn2)(C(N)=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H29F6N3O3/c1-19(20-13-22(29(31,32)33)15-23(14-20)30(34,35)36)42-18-28(21-7-3-2-4-8-21)11-10-27(17-39-28,26(37)41)16-25(40)24-9-5-6-12-38-24/h2-9,12-15,19,39H,10-11,16-18H2,1H3,(H2,37,41)/t19-,27+,28-/m1/s1
InChIKeyGJWJMPWNXIKNTM-KHWNGSORSA-N
XLogP6.22
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.57
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxo-2-pyridin-2-ylethyl)-6-phenylpiperidine-3-carboxamide?
The IUPAC name of (3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxo-2-pyridin-2-ylethyl)-6-phenylpiperidine-3-carboxamide (CID 88969424) is (3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxo-2-pyridin-2-ylethyl)-6-phenylpiperidine-3-carboxamide.
What is the SMILES notation for (3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxo-2-pyridin-2-ylethyl)-6-phenylpiperidine-3-carboxamide?
The canonical SMILES for (3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxo-2-pyridin-2-ylethyl)-6-phenylpiperidine-3-carboxamide is C[C@@H](OC[C@@]1(c2ccccc2)CC[C@@](CC(=O)c2ccccn2)(C(N)=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxo-2-pyridin-2-ylethyl)-6-phenylpiperidine-3-carboxamide?
The InChIKey is GJWJMPWNXIKNTM-KHWNGSORSA-N. The full InChI is InChI=1S/C30H29F6N3O3/c1-19(20-13-22(29(31,32)33)15-23(14-20)30(34,35)36)42-18-28(21-7-3-2-4-8-21)11-10-27(17-39-28,26(37)41)16-25(40)24-9-5-6-12-38-24/h2-9,12-15,19,39H,10-11,16-18H2,1H3,(H2,37,41)/t19-,27+,28-/m1/s1.
What are the key properties of (3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxo-2-pyridin-2-ylethyl)-6-phenylpiperidine-3-carboxamide?
(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxo-2-pyridin-2-ylethyl)-6-phenylpiperidine-3-carboxamide has a molecular weight of 593.57 g/mol, XLogP of 6.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxo-2-pyridin-2-ylethyl)-6-phenylpiperidine-3-carboxamide is sourced from PubChem (CID 88969424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).