4-[(2S)-2-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide

C29H29F5N2O3S — CID 146298324

IUPAC4-[(2S)-2-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc(N3CC(c4ccc(C(F)(F)F)cc4)CC[C@H]3C(F)F)cc2)cc1
InChIInChI=1S/C29H29F5N2O3S/c1-2-40(38,39)25-14-3-19(4-15-25)17-35-28(37)21-7-12-24(13-8-21)36-18-22(9-16-26(36)27(30)31)20-5-10-23(11-6-20)29(32,33)34/h3-8,10-15,22,26-27H,2,9,16-18H2,1H3,(H,35,37)/t22?,26-/m0/s1
InChIKeyOLECVXYVLJUHIF-XGCAABAXSA-N
MW580.62 g/mol
LogP6.45
Rot. Bonds8

About 4-[(2S)-2-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide

4-[(2S)-2-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide (PubChem CID 146298324) has the molecular formula C29H29F5N2O3S and a molecular weight of 580.62 g/mol. Its IUPAC name is 4-[(2S)-2-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[(2S)-2-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide
PubChem CID146298324
Molecular FormulaC29H29F5N2O3S
Molecular Weight580.62 g/mol
Exact Mass580.18
IUPAC Name4-[(2S)-2-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc(N3CC(c4ccc(C(F)(F)F)cc4)CC[C@H]3C(F)F)cc2)cc1
InChIInChI=1S/C29H29F5N2O3S/c1-2-40(38,39)25-14-3-19(4-15-25)17-35-28(37)21-7-12-24(13-8-21)36-18-22(9-16-26(36)27(30)31)20-5-10-23(11-6-20)29(32,33)34/h3-8,10-15,22,26-27H,2,9,16-18H2,1H3,(H,35,37)/t22?,26-/m0/s1
InChIKeyOLECVXYVLJUHIF-XGCAABAXSA-N
XLogP6.45
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.62
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S)-2-(fluoromethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide
CID 146298327
N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S)-2-propanoyl-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide
CID 146298337
4-[(2S)-2-(2-cyanoethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide
CID 146298158
N-[(4-ethylsulfonylphenyl)methyl]-6-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide
CID 146298229
(2S)-1-[4-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylic acid
CID 146298119
N-[(4-ethylsulfonylphenyl)methyl]-6-[(2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide
CID 146298312
N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S,4R)-2-(2-oxopropyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
CID 166646608
(2S)-1-[4-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]-N,N-dimethyl-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxamide
CID 146295365
6-[(2S)-2-(cyclopropylmethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]pyridine-3-carboxamide
CID 146298452
4-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]-3,5-difluorobenzamide
CID 146298574
N-[(1S)-1-(4-ethylsulfonylphenyl)-3-hydroxypropyl]-4-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide
CID 146298062
(4R)-4-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 146193497

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide?
The IUPAC name of 4-[(2S)-2-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide (CID 146298324) is 4-[(2S)-2-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide.
What is the SMILES notation for 4-[(2S)-2-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide?
The canonical SMILES for 4-[(2S)-2-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc(N3CC(c4ccc(C(F)(F)F)cc4)CC[C@H]3C(F)F)cc2)cc1.
What is the InChIKey of 4-[(2S)-2-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide?
The InChIKey is OLECVXYVLJUHIF-XGCAABAXSA-N. The full InChI is InChI=1S/C29H29F5N2O3S/c1-2-40(38,39)25-14-3-19(4-15-25)17-35-28(37)21-7-12-24(13-8-21)36-18-22(9-16-26(36)27(30)31)20-5-10-23(11-6-20)29(32,33)34/h3-8,10-15,22,26-27H,2,9,16-18H2,1H3,(H,35,37)/t22?,26-/m0/s1.
What are the key properties of 4-[(2S)-2-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide?
4-[(2S)-2-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide has a molecular weight of 580.62 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide is sourced from PubChem (CID 146298324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).