N-[(3S,4R)-1-(4-methyl-1-propan-2-ylsulfonylpyrrole-3-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide

C28H30F3N3O5S — CID 134278572

IUPACN-[(3S,4R)-1-(4-methyl-1-propan-2-ylsulfonylpyrrole-3-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide
SMILESCc1cn(S(=O)(=O)C(C)C)cc1C(=O)N1CC[C@@H](NC(=O)c2ccccc2OC(F)(F)F)[C@@H](c2ccccc2)C1
InChIInChI=1S/C28H30F3N3O5S/c1-18(2)40(37,38)34-15-19(3)22(17-34)27(36)33-14-13-24(23(16-33)20-9-5-4-6-10-20)32-26(35)21-11-7-8-12-25(21)39-28(29,30)31/h4-12,15,17-18,23-24H,13-14,16H2,1-3H3,(H,32,35)/t23-,24-/m1/s1
InChIKeyZNDNQMQXOVSAKO-DNQXCXABSA-N
MW577.63 g/mol
LogP4.71
Rot. Bonds7

About N-[(3S,4R)-1-(4-methyl-1-propan-2-ylsulfonylpyrrole-3-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide

N-[(3S,4R)-1-(4-methyl-1-propan-2-ylsulfonylpyrrole-3-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide (PubChem CID 134278572) has the molecular formula C28H30F3N3O5S and a molecular weight of 577.63 g/mol. Its IUPAC name is N-[(3S,4R)-1-(4-methyl-1-propan-2-ylsulfonylpyrrole-3-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-(4-methyl-1-propan-2-ylsulfonylpyrrole-3-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide
PubChem CID134278572
Molecular FormulaC28H30F3N3O5S
Molecular Weight577.63 g/mol
Exact Mass577.19
IUPAC NameN-[(3S,4R)-1-(4-methyl-1-propan-2-ylsulfonylpyrrole-3-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide
SMILESCc1cn(S(=O)(=O)C(C)C)cc1C(=O)N1CC[C@@H](NC(=O)c2ccccc2OC(F)(F)F)[C@@H](c2ccccc2)C1
InChIInChI=1S/C28H30F3N3O5S/c1-18(2)40(37,38)34-15-19(3)22(17-34)27(36)33-14-13-24(23(16-33)20-9-5-4-6-10-20)32-26(35)21-11-7-8-12-25(21)39-28(29,30)31/h4-12,15,17-18,23-24H,13-14,16H2,1-3H3,(H,32,35)/t23-,24-/m1/s1
InChIKeyZNDNQMQXOVSAKO-DNQXCXABSA-N
XLogP4.71
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.63
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3S,4R)-1-(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide
CID 134278157
N-[(3S,4R)-1-(2,3-dihydro-1H-benzimidazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide
CID 135135274
N-[(3S,4R)-1-(1H-indazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide
CID 134278691
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 110023701
[(3R)-3-(methylamino)pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 172646299
(4-hydroxypiperidin-1-yl)-[2-(trifluoromethoxy)phenyl]methanone
CID 111463148
N-[(2S,3R)-2-methyloxolan-3-yl]-2-(trifluoromethoxy)benzamide
CID 97333881
2-(difluoromethoxy)-N-[(3S,4S)-1-(5,6-dimethoxypyridine-3-carbonyl)-3-[4-(trifluoromethyl)phenyl]piperidin-4-yl]benzamide
CID 134278768
N-[(3S,4R)-1-(5-cyano-6-methoxypyridine-3-carbonyl)-3-methylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide
CID 149424322
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-[2-(trifluoromethoxy)phenyl]methanone
CID 121192039
tert-butyl 3-phenyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
CID 134278871
2-methylsulfonyl-N-[(3S,4R)-3-phenyl-1-(quinoxaline-6-carbonyl)piperidin-4-yl]benzamide
CID 134278239

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-(4-methyl-1-propan-2-ylsulfonylpyrrole-3-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide?
The IUPAC name of N-[(3S,4R)-1-(4-methyl-1-propan-2-ylsulfonylpyrrole-3-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide (CID 134278572) is N-[(3S,4R)-1-(4-methyl-1-propan-2-ylsulfonylpyrrole-3-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[(3S,4R)-1-(4-methyl-1-propan-2-ylsulfonylpyrrole-3-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[(3S,4R)-1-(4-methyl-1-propan-2-ylsulfonylpyrrole-3-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide is Cc1cn(S(=O)(=O)C(C)C)cc1C(=O)N1CC[C@@H](NC(=O)c2ccccc2OC(F)(F)F)[C@@H](c2ccccc2)C1.
What is the InChIKey of N-[(3S,4R)-1-(4-methyl-1-propan-2-ylsulfonylpyrrole-3-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide?
The InChIKey is ZNDNQMQXOVSAKO-DNQXCXABSA-N. The full InChI is InChI=1S/C28H30F3N3O5S/c1-18(2)40(37,38)34-15-19(3)22(17-34)27(36)33-14-13-24(23(16-33)20-9-5-4-6-10-20)32-26(35)21-11-7-8-12-25(21)39-28(29,30)31/h4-12,15,17-18,23-24H,13-14,16H2,1-3H3,(H,32,35)/t23-,24-/m1/s1.
What are the key properties of N-[(3S,4R)-1-(4-methyl-1-propan-2-ylsulfonylpyrrole-3-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide?
N-[(3S,4R)-1-(4-methyl-1-propan-2-ylsulfonylpyrrole-3-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide has a molecular weight of 577.63 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-(4-methyl-1-propan-2-ylsulfonylpyrrole-3-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide is sourced from PubChem (CID 134278572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).