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

C29H30F4N2O3S — CID 146298327

IUPACN-[(4-ethylsulfonylphenyl)methyl]-4-[(2S)-2-(fluoromethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc(N3CC(c4ccc(C(F)(F)F)cc4)CC[C@H]3CF)cc2)cc1
InChIInChI=1S/C29H30F4N2O3S/c1-2-39(37,38)27-15-3-20(4-16-27)18-34-28(36)22-7-12-25(13-8-22)35-19-23(9-14-26(35)17-30)21-5-10-24(11-6-21)29(31,32)33/h3-8,10-13,15-16,23,26H,2,9,14,17-19H2,1H3,(H,34,36)/t23?,26-/m0/s1
InChIKeyBCCYJTSRHDKWEV-NASUQTAISA-N
MW562.63 g/mol
LogP6.15
Rot. Bonds8

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

N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S)-2-(fluoromethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide (PubChem CID 146298327) has the molecular formula C29H30F4N2O3S and a molecular weight of 562.63 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S)-2-(fluoromethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide.

Molecular Properties

Compound NameN-[(4-ethylsulfonylphenyl)methyl]-4-[(2S)-2-(fluoromethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide
PubChem CID146298327
Molecular FormulaC29H30F4N2O3S
Molecular Weight562.63 g/mol
Exact Mass562.19
IUPAC NameN-[(4-ethylsulfonylphenyl)methyl]-4-[(2S)-2-(fluoromethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc(N3CC(c4ccc(C(F)(F)F)cc4)CC[C@H]3CF)cc2)cc1
InChIInChI=1S/C29H30F4N2O3S/c1-2-39(37,38)27-15-3-20(4-16-27)18-34-28(36)22-7-12-25(13-8-22)35-19-23(9-14-26(35)17-30)21-5-10-24(11-6-21)29(31,32)33/h3-8,10-13,15-16,23,26H,2,9,14,17-19H2,1H3,(H,34,36)/t23?,26-/m0/s1
InChIKeyBCCYJTSRHDKWEV-NASUQTAISA-N
XLogP6.15
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.63
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2S)-2-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide
CID 146298324
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
2-(4-ethylsulfonylphenyl)-N-[4-[(2S)-2-(fluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]phenyl]acetamide
CID 146298223
N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S,4R)-2-(2-oxopropyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
CID 166646608
N-[(4-ethylsulfonylphenyl)methyl]-6-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide
CID 146298229
N-[(4-ethylsulfonylphenyl)methyl]-6-[(2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide
CID 146298312
N-[(1S)-1-(4-ethylsulfonylphenyl)-3-hydroxypropyl]-4-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide
CID 146298062
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
(2S)-1-[4-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylic acid
CID 146298119
N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2R,5S)-2-(cyclopropylmethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide
CID 166644108

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S)-2-(fluoromethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide?
The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S)-2-(fluoromethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide (CID 146298327) is N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S)-2-(fluoromethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide.
What is the SMILES notation for N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S)-2-(fluoromethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide?
The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S)-2-(fluoromethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc(N3CC(c4ccc(C(F)(F)F)cc4)CC[C@H]3CF)cc2)cc1.
What is the InChIKey of N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S)-2-(fluoromethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide?
The InChIKey is BCCYJTSRHDKWEV-NASUQTAISA-N. The full InChI is InChI=1S/C29H30F4N2O3S/c1-2-39(37,38)27-15-3-20(4-16-27)18-34-28(36)22-7-12-25(13-8-22)35-19-23(9-14-26(35)17-30)21-5-10-24(11-6-21)29(31,32)33/h3-8,10-13,15-16,23,26H,2,9,14,17-19H2,1H3,(H,34,36)/t23?,26-/m0/s1.
What are the key properties of N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S)-2-(fluoromethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide?
N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S)-2-(fluoromethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide has a molecular weight of 562.63 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S)-2-(fluoromethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide is sourced from PubChem (CID 146298327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).