N-[(2S)-1-[4-(dimethylamino)anilino]-3-[4-(1-hydroxyethyl)phenyl]-1-oxopropan-2-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide

C32H37F3N4O5S — CID 70327367

IUPACN-[(2S)-1-[4-(dimethylamino)anilino]-3-[4-(1-hydroxyethyl)phenyl]-1-oxopropan-2-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide
SMILESCC(O)c1ccc(C[C@H](NC(=O)C2CCCCN2S(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)Nc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C32H37F3N4O5S/c1-21(40)23-12-10-22(11-13-23)19-28(30(41)36-25-14-16-26(17-15-25)38(2)3)37-31(42)29-9-4-5-18-39(29)45(43,44)27-8-6-7-24(20-27)32(33,34)35/h6-8,10-17,20-21,28-29,40H,4-5,9,18-19H2,1-3H3,(H,36,41)(H,37,42)/t21?,28-,29?/m0/s1
InChIKeyXWWXVMJVOBNPAW-QGEOKYBTSA-N
MW646.73 g/mol
LogP4.73
Rot. Bonds10

About N-[(2S)-1-[4-(dimethylamino)anilino]-3-[4-(1-hydroxyethyl)phenyl]-1-oxopropan-2-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide

N-[(2S)-1-[4-(dimethylamino)anilino]-3-[4-(1-hydroxyethyl)phenyl]-1-oxopropan-2-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide (PubChem CID 70327367) has the molecular formula C32H37F3N4O5S and a molecular weight of 646.73 g/mol. Its IUPAC name is N-[(2S)-1-[4-(dimethylamino)anilino]-3-[4-(1-hydroxyethyl)phenyl]-1-oxopropan-2-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(dimethylamino)anilino]-3-[4-(1-hydroxyethyl)phenyl]-1-oxopropan-2-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide
PubChem CID70327367
Molecular FormulaC32H37F3N4O5S
Molecular Weight646.73 g/mol
Exact Mass646.24
IUPAC NameN-[(2S)-1-[4-(dimethylamino)anilino]-3-[4-(1-hydroxyethyl)phenyl]-1-oxopropan-2-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide
SMILESCC(O)c1ccc(C[C@H](NC(=O)C2CCCCN2S(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)Nc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C32H37F3N4O5S/c1-21(40)23-12-10-22(11-13-23)19-28(30(41)36-25-14-16-26(17-15-25)38(2)3)37-31(42)29-9-4-5-18-39(29)45(43,44)27-8-6-7-24(20-27)32(33,34)35/h6-8,10-17,20-21,28-29,40H,4-5,9,18-19H2,1-3H3,(H,36,41)(H,37,42)/t21?,28-,29?/m0/s1
InChIKeyXWWXVMJVOBNPAW-QGEOKYBTSA-N
XLogP4.73
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.73
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide
CID 47026868
[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl] N-[(2S)-3-(4-acetylphenyl)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]carbamate
CID 66750852
N-(4-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 3652452
2-[[1-(3-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 66750767
(2S)-N-[(1S)-2-(4-acetamidophenyl)-1-aminoethyl]-1-(benzenesulfonyl)piperidine-2-carboxamide
CID 66750764
N-[4-(dimethylamino)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 4534701
(2S)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 93100814
N-(4-propylphenyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 42237142
1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]ethanamine;hydrochloride
CID 119965190
2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetic acid
CID 57436798
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(3-propoxyphenyl)sulfonylpiperidine-2-carboxamide
CID 11532972
methyl (2S)-3-[4-[3-(dimethylamino)propyl-(trifluoromethylsulfonyl)amino]phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoate
CID 18338274

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(dimethylamino)anilino]-3-[4-(1-hydroxyethyl)phenyl]-1-oxopropan-2-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide?
The IUPAC name of N-[(2S)-1-[4-(dimethylamino)anilino]-3-[4-(1-hydroxyethyl)phenyl]-1-oxopropan-2-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide (CID 70327367) is N-[(2S)-1-[4-(dimethylamino)anilino]-3-[4-(1-hydroxyethyl)phenyl]-1-oxopropan-2-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[4-(dimethylamino)anilino]-3-[4-(1-hydroxyethyl)phenyl]-1-oxopropan-2-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[4-(dimethylamino)anilino]-3-[4-(1-hydroxyethyl)phenyl]-1-oxopropan-2-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide is CC(O)c1ccc(C[C@H](NC(=O)C2CCCCN2S(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)Nc2ccc(N(C)C)cc2)cc1.
What is the InChIKey of N-[(2S)-1-[4-(dimethylamino)anilino]-3-[4-(1-hydroxyethyl)phenyl]-1-oxopropan-2-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide?
The InChIKey is XWWXVMJVOBNPAW-QGEOKYBTSA-N. The full InChI is InChI=1S/C32H37F3N4O5S/c1-21(40)23-12-10-22(11-13-23)19-28(30(41)36-25-14-16-26(17-15-25)38(2)3)37-31(42)29-9-4-5-18-39(29)45(43,44)27-8-6-7-24(20-27)32(33,34)35/h6-8,10-17,20-21,28-29,40H,4-5,9,18-19H2,1-3H3,(H,36,41)(H,37,42)/t21?,28-,29?/m0/s1.
What are the key properties of N-[(2S)-1-[4-(dimethylamino)anilino]-3-[4-(1-hydroxyethyl)phenyl]-1-oxopropan-2-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide?
N-[(2S)-1-[4-(dimethylamino)anilino]-3-[4-(1-hydroxyethyl)phenyl]-1-oxopropan-2-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide has a molecular weight of 646.73 g/mol, XLogP of 4.73, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(dimethylamino)anilino]-3-[4-(1-hydroxyethyl)phenyl]-1-oxopropan-2-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide is sourced from PubChem (CID 70327367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).