N-[(1S)-1-(4-ethylsulfonylphenyl)-3-hydroxypropyl]-4-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide

C32H34F6N2O5S — CID 146298062

IUPACN-[(1S)-1-(4-ethylsulfonylphenyl)-3-hydroxypropyl]-4-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide
SMILESCCS(=O)(=O)c1ccc([C@H](CCO)NC(=O)c2ccc(N3CC(c4ccc(C(F)(F)F)cc4)CC[C@H]3COC(F)(F)F)cc2)cc1
InChIInChI=1S/C32H34F6N2O5S/c1-2-46(43,44)28-15-8-22(9-16-28)29(17-18-41)39-30(42)23-5-12-26(13-6-23)40-19-24(7-14-27(40)20-45-32(36,37)38)21-3-10-25(11-4-21)31(33,34)35/h3-6,8-13,15-16,24,27,29,41H,2,7,14,17-20H2,1H3,(H,39,42)/t24?,27-,29-/m0/s1
InChIKeyVUWYOOPPOHYBCS-TXJYOHDVSA-N
MW672.69 g/mol
LogP6.64
Rot. Bonds11

About N-[(1S)-1-(4-ethylsulfonylphenyl)-3-hydroxypropyl]-4-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide

N-[(1S)-1-(4-ethylsulfonylphenyl)-3-hydroxypropyl]-4-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide (PubChem CID 146298062) has the molecular formula C32H34F6N2O5S and a molecular weight of 672.69 g/mol. Its IUPAC name is N-[(1S)-1-(4-ethylsulfonylphenyl)-3-hydroxypropyl]-4-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-ethylsulfonylphenyl)-3-hydroxypropyl]-4-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide
PubChem CID146298062
Molecular FormulaC32H34F6N2O5S
Molecular Weight672.69 g/mol
Exact Mass672.21
IUPAC NameN-[(1S)-1-(4-ethylsulfonylphenyl)-3-hydroxypropyl]-4-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide
SMILESCCS(=O)(=O)c1ccc([C@H](CCO)NC(=O)c2ccc(N3CC(c4ccc(C(F)(F)F)cc4)CC[C@H]3COC(F)(F)F)cc2)cc1
InChIInChI=1S/C32H34F6N2O5S/c1-2-46(43,44)28-15-8-22(9-16-28)29(17-18-41)39-30(42)23-5-12-26(13-6-23)40-19-24(7-14-27(40)20-45-32(36,37)38)21-3-10-25(11-4-21)31(33,34)35/h3-6,8-13,15-16,24,27,29,41H,2,7,14,17-20H2,1H3,(H,39,42)/t24?,27-,29-/m0/s1
InChIKeyVUWYOOPPOHYBCS-TXJYOHDVSA-N
XLogP6.64
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.69
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1-(4-ethylsulfonylphenyl)-3-hydroxypropyl]-4-[(2S,4S)-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide
CID 146298592
N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2R,5S)-2-(cyclopropylmethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide
CID 166644108
(2S)-1-[4-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylic acid
CID 146298119
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S)-2-(2-fluoroethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide
CID 146297979
4-[(2S)-2-(difluoromethoxymethyl)-5-(4-fluorophenyl)piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 146298057
(2S)-1-[4-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]-N,N-dimethyl-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxamide
CID 146295365
N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide
CID 146298485
N-[(1R)-1-(6-ethylsulfonyl-3-pyridinyl)-2-hydroxyethyl]-6-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide
CID 146298547
4-[(2S)-2-(1,1-difluoroethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 146298341
(5S)-1-[4-[[(1R)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]carbamoyl]phenyl]-N,N-dimethyl-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxamide
CID 156774061
4-[(2S)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 146298445
N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S,5S)-2-(difluoromethoxymethyl)-5-phenylpiperidin-1-yl]benzamide
CID 156774147

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-ethylsulfonylphenyl)-3-hydroxypropyl]-4-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide?
The IUPAC name of N-[(1S)-1-(4-ethylsulfonylphenyl)-3-hydroxypropyl]-4-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide (CID 146298062) is N-[(1S)-1-(4-ethylsulfonylphenyl)-3-hydroxypropyl]-4-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide.
What is the SMILES notation for N-[(1S)-1-(4-ethylsulfonylphenyl)-3-hydroxypropyl]-4-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide?
The canonical SMILES for N-[(1S)-1-(4-ethylsulfonylphenyl)-3-hydroxypropyl]-4-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide is CCS(=O)(=O)c1ccc([C@H](CCO)NC(=O)c2ccc(N3CC(c4ccc(C(F)(F)F)cc4)CC[C@H]3COC(F)(F)F)cc2)cc1.
What is the InChIKey of N-[(1S)-1-(4-ethylsulfonylphenyl)-3-hydroxypropyl]-4-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide?
The InChIKey is VUWYOOPPOHYBCS-TXJYOHDVSA-N. The full InChI is InChI=1S/C32H34F6N2O5S/c1-2-46(43,44)28-15-8-22(9-16-28)29(17-18-41)39-30(42)23-5-12-26(13-6-23)40-19-24(7-14-27(40)20-45-32(36,37)38)21-3-10-25(11-4-21)31(33,34)35/h3-6,8-13,15-16,24,27,29,41H,2,7,14,17-20H2,1H3,(H,39,42)/t24?,27-,29-/m0/s1.
What are the key properties of N-[(1S)-1-(4-ethylsulfonylphenyl)-3-hydroxypropyl]-4-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide?
N-[(1S)-1-(4-ethylsulfonylphenyl)-3-hydroxypropyl]-4-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide has a molecular weight of 672.69 g/mol, XLogP of 6.64, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-ethylsulfonylphenyl)-3-hydroxypropyl]-4-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide is sourced from PubChem (CID 146298062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).