2-(4-ethylsulfonylphenyl)-N-[6-[(2S)-2-(methoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3-pyridinyl]acetamide

C29H32F3N3O4S — CID 146298199

IUPAC2-(4-ethylsulfonylphenyl)-N-[6-[(2S)-2-(methoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3-pyridinyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(N3CC(c4ccc(C(F)(F)F)cc4)CC[C@H]3COC)nc2)cc1
InChIInChI=1S/C29H32F3N3O4S/c1-3-40(37,38)26-13-4-20(5-14-26)16-28(36)34-24-11-15-27(33-17-24)35-18-22(8-12-25(35)19-39-2)21-6-9-23(10-7-21)29(30,31)32/h4-7,9-11,13-15,17,22,25H,3,8,12,16,18-19H2,1-2H3,(H,34,36)/t22?,25-/m0/s1
InChIKeyBFQUGKZRPXRYSY-TUXUZCGSSA-N
MW575.65 g/mol
LogP5.47
Rot. Bonds9

About 2-(4-ethylsulfonylphenyl)-N-[6-[(2S)-2-(methoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3-pyridinyl]acetamide

2-(4-ethylsulfonylphenyl)-N-[6-[(2S)-2-(methoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3-pyridinyl]acetamide (PubChem CID 146298199) has the molecular formula C29H32F3N3O4S and a molecular weight of 575.65 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[6-[(2S)-2-(methoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-N-[6-[(2S)-2-(methoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3-pyridinyl]acetamide
PubChem CID146298199
Molecular FormulaC29H32F3N3O4S
Molecular Weight575.65 g/mol
Exact Mass575.21
IUPAC Name2-(4-ethylsulfonylphenyl)-N-[6-[(2S)-2-(methoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3-pyridinyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(N3CC(c4ccc(C(F)(F)F)cc4)CC[C@H]3COC)nc2)cc1
InChIInChI=1S/C29H32F3N3O4S/c1-3-40(37,38)26-13-4-20(5-14-26)16-28(36)34-24-11-15-27(33-17-24)35-18-22(8-12-25(35)19-39-2)21-6-9-23(10-7-21)29(30,31)32/h4-7,9-11,13-15,17,22,25H,3,8,12,16,18-19H2,1-2H3,(H,34,36)/t22?,25-/m0/s1
InChIKeyBFQUGKZRPXRYSY-TUXUZCGSSA-N
XLogP5.47
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.65
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-ethylsulfonylphenyl)-N-[4-[(2S)-2-(fluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]phenyl]acetamide
CID 146298223
N-[(4-ethylsulfonylphenyl)methyl]-6-[(2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide
CID 146298312
2-(4-ethylsulfonylphenyl)-N-[4-[5-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]acetamide
CID 146298098
N-[4-[(2S)-2-(1,1-difluoroethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 146298345
6-[(2S)-2-(cyclopropylmethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]pyridine-3-carboxamide
CID 146298452
1-(4-ethylsulfonylphenyl)-N-[6-[(2S)-2-(1-methoxyethenyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-pyridinyl]methanesulfonamide
CID 146298220
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-[4-[4,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 166646571
N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S)-2-(fluoromethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide
CID 146298327
2-[(2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-5-nitropyridine
CID 150136701
N-[(4-ethylsulfonylphenyl)methyl]-6-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide
CID 146298229
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[6-[(2S)-2-(methoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3-pyridinyl]acetamide?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[6-[(2S)-2-(methoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3-pyridinyl]acetamide (CID 146298199) is 2-(4-ethylsulfonylphenyl)-N-[6-[(2S)-2-(methoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3-pyridinyl]acetamide.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-[6-[(2S)-2-(methoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3-pyridinyl]acetamide?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[6-[(2S)-2-(methoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3-pyridinyl]acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(N3CC(c4ccc(C(F)(F)F)cc4)CC[C@H]3COC)nc2)cc1.
What is the InChIKey of 2-(4-ethylsulfonylphenyl)-N-[6-[(2S)-2-(methoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3-pyridinyl]acetamide?
The InChIKey is BFQUGKZRPXRYSY-TUXUZCGSSA-N. The full InChI is InChI=1S/C29H32F3N3O4S/c1-3-40(37,38)26-13-4-20(5-14-26)16-28(36)34-24-11-15-27(33-17-24)35-18-22(8-12-25(35)19-39-2)21-6-9-23(10-7-21)29(30,31)32/h4-7,9-11,13-15,17,22,25H,3,8,12,16,18-19H2,1-2H3,(H,34,36)/t22?,25-/m0/s1.
What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[6-[(2S)-2-(methoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3-pyridinyl]acetamide?
2-(4-ethylsulfonylphenyl)-N-[6-[(2S)-2-(methoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3-pyridinyl]acetamide has a molecular weight of 575.65 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfonylphenyl)-N-[6-[(2S)-2-(methoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3-pyridinyl]acetamide is sourced from PubChem (CID 146298199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).