(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(4-oxopiperidin-1-yl)methyl]-1-phenylcyclohexyl]propanamide

C29H32F6N2O2 — CID 87889350

IUPAC(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(4-oxopiperidin-1-yl)methyl]-1-phenylcyclohexyl]propanamide
SMILESC[C@H](C(=O)NC1(c2ccccc2)CCC(CN2CCC(=O)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H32F6N2O2/c1-19(21-15-23(28(30,31)32)17-24(16-21)29(33,34)35)26(39)36-27(22-5-3-2-4-6-22)11-7-20(8-12-27)18-37-13-9-25(38)10-14-37/h2-6,15-17,19-20H,7-14,18H2,1H3,(H,36,39)/t19-,20?,27?/m0/s1
InChIKeyAMWITKTXJTYPPC-DIQZNMANSA-N
MW554.58 g/mol
LogP6.69
Rot. Bonds6

About (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(4-oxopiperidin-1-yl)methyl]-1-phenylcyclohexyl]propanamide

(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(4-oxopiperidin-1-yl)methyl]-1-phenylcyclohexyl]propanamide (PubChem CID 87889350) has the molecular formula C29H32F6N2O2 and a molecular weight of 554.58 g/mol. Its IUPAC name is (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(4-oxopiperidin-1-yl)methyl]-1-phenylcyclohexyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(4-oxopiperidin-1-yl)methyl]-1-phenylcyclohexyl]propanamide
PubChem CID87889350
Molecular FormulaC29H32F6N2O2
Molecular Weight554.58 g/mol
Exact Mass554.24
IUPAC Name(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(4-oxopiperidin-1-yl)methyl]-1-phenylcyclohexyl]propanamide
SMILESC[C@H](C(=O)NC1(c2ccccc2)CCC(CN2CCC(=O)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H32F6N2O2/c1-19(21-15-23(28(30,31)32)17-24(16-21)29(33,34)35)26(39)36-27(22-5-3-2-4-6-22)11-7-20(8-12-27)18-37-13-9-25(38)10-14-37/h2-6,15-17,19-20H,7-14,18H2,1H3,(H,36,39)/t19-,20?,27?/m0/s1
InChIKeyAMWITKTXJTYPPC-DIQZNMANSA-N
XLogP6.69
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.58
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(4-oxopiperidin-1-yl)methyl]-1-phenylcyclohexyl]propanamide?
The IUPAC name of (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(4-oxopiperidin-1-yl)methyl]-1-phenylcyclohexyl]propanamide (CID 87889350) is (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(4-oxopiperidin-1-yl)methyl]-1-phenylcyclohexyl]propanamide.
What is the SMILES notation for (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(4-oxopiperidin-1-yl)methyl]-1-phenylcyclohexyl]propanamide?
The canonical SMILES for (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(4-oxopiperidin-1-yl)methyl]-1-phenylcyclohexyl]propanamide is C[C@H](C(=O)NC1(c2ccccc2)CCC(CN2CCC(=O)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(4-oxopiperidin-1-yl)methyl]-1-phenylcyclohexyl]propanamide?
The InChIKey is AMWITKTXJTYPPC-DIQZNMANSA-N. The full InChI is InChI=1S/C29H32F6N2O2/c1-19(21-15-23(28(30,31)32)17-24(16-21)29(33,34)35)26(39)36-27(22-5-3-2-4-6-22)11-7-20(8-12-27)18-37-13-9-25(38)10-14-37/h2-6,15-17,19-20H,7-14,18H2,1H3,(H,36,39)/t19-,20?,27?/m0/s1.
What are the key properties of (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(4-oxopiperidin-1-yl)methyl]-1-phenylcyclohexyl]propanamide?
(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(4-oxopiperidin-1-yl)methyl]-1-phenylcyclohexyl]propanamide has a molecular weight of 554.58 g/mol, XLogP of 6.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(4-oxopiperidin-1-yl)methyl]-1-phenylcyclohexyl]propanamide is sourced from PubChem (CID 87889350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).