N-[2-[[(1S,3S,4R)-3-(benzenesulfonylmethyl)-4-piperidin-1-ylcyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C28H34F3N3O4S — CID 57398590

IUPACN-[2-[[(1S,3S,4R)-3-(benzenesulfonylmethyl)-4-piperidin-1-ylcyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CC[C@@H](N2CCCCC2)[C@@H](CS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C28H34F3N3O4S/c29-28(30,31)22-9-7-8-20(16-22)27(36)32-18-26(35)33-23-12-13-25(34-14-5-2-6-15-34)21(17-23)19-39(37,38)24-10-3-1-4-11-24/h1,3-4,7-11,16,21,23,25H,2,5-6,12-15,17-19H2,(H,32,36)(H,33,35)/t21-,23+,25-/m1/s1
InChIKeyPKVLFHBYTINTEU-NMVJMZGASA-N
MW565.66 g/mol
LogP4.05
Rot. Bonds8

About N-[2-[[(1S,3S,4R)-3-(benzenesulfonylmethyl)-4-piperidin-1-ylcyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(1S,3S,4R)-3-(benzenesulfonylmethyl)-4-piperidin-1-ylcyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 57398590) has the molecular formula C28H34F3N3O4S and a molecular weight of 565.66 g/mol. Its IUPAC name is N-[2-[[(1S,3S,4R)-3-(benzenesulfonylmethyl)-4-piperidin-1-ylcyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(1S,3S,4R)-3-(benzenesulfonylmethyl)-4-piperidin-1-ylcyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID57398590
Molecular FormulaC28H34F3N3O4S
Molecular Weight565.66 g/mol
Exact Mass565.22
IUPAC NameN-[2-[[(1S,3S,4R)-3-(benzenesulfonylmethyl)-4-piperidin-1-ylcyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CC[C@@H](N2CCCCC2)[C@@H](CS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C28H34F3N3O4S/c29-28(30,31)22-9-7-8-20(16-22)27(36)32-18-26(35)33-23-12-13-25(34-14-5-2-6-15-34)21(17-23)19-39(37,38)24-10-3-1-4-11-24/h1,3-4,7-11,16,21,23,25H,2,5-6,12-15,17-19H2,(H,32,36)(H,33,35)/t21-,23+,25-/m1/s1
InChIKeyPKVLFHBYTINTEU-NMVJMZGASA-N
XLogP4.05
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.66
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[[(1R,3R,4S)-4-amino-3-(benzenesulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10174422
N-[2-[[(1S,3S,4R)-3-(benzenesulfonylmethyl)-4-(ethylamino)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 57396901
N-[2-[[(1R,3R,4S)-3-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 57398591
N-[2-[[(1S,3R,4R)-3-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 57402254
N-[2-[[(1S,2R,4R)-4-amino-2-(benzenesulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 87463349
methyl N-[(1R,3R)-3-(benzenesulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate
CID 10438232
N-[2-[[(1S,2S,4S)-4-acetamido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 90749168
N-[2-[[(3R)-1-cyclohexylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 154542142
N-[2-[[(1S,2S,4S)-4-(benzylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 90787082
N-[2-(azetidin-3-ylamino)-2-oxoethyl]-3-(trifluoromethyl)benzamide;hydrochloride
CID 66750350
N-[2-oxo-2-[[(1S,2R,4R)-4-(propan-2-ylamino)-2-(propan-2-ylsulfonylmethyl)cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 69286099
N-[2-[[2-[[(1R,3S,4R)-3-(benzenesulfonylmethyl)-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide
CID 57335016

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1S,3S,4R)-3-(benzenesulfonylmethyl)-4-piperidin-1-ylcyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(1S,3S,4R)-3-(benzenesulfonylmethyl)-4-piperidin-1-ylcyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 57398590) is N-[2-[[(1S,3S,4R)-3-(benzenesulfonylmethyl)-4-piperidin-1-ylcyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(1S,3S,4R)-3-(benzenesulfonylmethyl)-4-piperidin-1-ylcyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(1S,3S,4R)-3-(benzenesulfonylmethyl)-4-piperidin-1-ylcyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CC[C@@H](N2CCCCC2)[C@@H](CS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of N-[2-[[(1S,3S,4R)-3-(benzenesulfonylmethyl)-4-piperidin-1-ylcyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is PKVLFHBYTINTEU-NMVJMZGASA-N. The full InChI is InChI=1S/C28H34F3N3O4S/c29-28(30,31)22-9-7-8-20(16-22)27(36)32-18-26(35)33-23-12-13-25(34-14-5-2-6-15-34)21(17-23)19-39(37,38)24-10-3-1-4-11-24/h1,3-4,7-11,16,21,23,25H,2,5-6,12-15,17-19H2,(H,32,36)(H,33,35)/t21-,23+,25-/m1/s1.
What are the key properties of N-[2-[[(1S,3S,4R)-3-(benzenesulfonylmethyl)-4-piperidin-1-ylcyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(1S,3S,4R)-3-(benzenesulfonylmethyl)-4-piperidin-1-ylcyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 565.66 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1S,3S,4R)-3-(benzenesulfonylmethyl)-4-piperidin-1-ylcyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 57398590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).