(2R)-N-[3-chloro-4-[[2-methylpropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]-1-methylsulfonylpiperidine-2-carboxamide

C26H33ClF3N3O3S — CID 142536874

IUPAC(2R)-N-[3-chloro-4-[[2-methylpropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]-1-methylsulfonylpiperidine-2-carboxamide
SMILESCC(C)CN(Cc1ccc(C(F)(F)F)cc1)Cc1ccc(NC(=O)[C@H]2CCCCN2S(C)(=O)=O)cc1Cl
InChIInChI=1S/C26H33ClF3N3O3S/c1-18(2)15-32(16-19-7-10-21(11-8-19)26(28,29)30)17-20-9-12-22(14-23(20)27)31-25(34)24-6-4-5-13-33(24)37(3,35)36/h7-12,14,18,24H,4-6,13,15-17H2,1-3H3,(H,31,34)/t24-/m1/s1
InChIKeyBJLLQYRNAGWKBH-XMMPIXPASA-N
MW560.08 g/mol
LogP5.77
Rot. Bonds9

About (2R)-N-[3-chloro-4-[[2-methylpropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]-1-methylsulfonylpiperidine-2-carboxamide

(2R)-N-[3-chloro-4-[[2-methylpropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]-1-methylsulfonylpiperidine-2-carboxamide (PubChem CID 142536874) has the molecular formula C26H33ClF3N3O3S and a molecular weight of 560.08 g/mol. Its IUPAC name is (2R)-N-[3-chloro-4-[[2-methylpropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]-1-methylsulfonylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[3-chloro-4-[[2-methylpropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]-1-methylsulfonylpiperidine-2-carboxamide
PubChem CID142536874
Molecular FormulaC26H33ClF3N3O3S
Molecular Weight560.08 g/mol
Exact Mass559.19
IUPAC Name(2R)-N-[3-chloro-4-[[2-methylpropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]-1-methylsulfonylpiperidine-2-carboxamide
SMILESCC(C)CN(Cc1ccc(C(F)(F)F)cc1)Cc1ccc(NC(=O)[C@H]2CCCCN2S(C)(=O)=O)cc1Cl
InChIInChI=1S/C26H33ClF3N3O3S/c1-18(2)15-32(16-19-7-10-21(11-8-19)26(28,29)30)17-20-9-12-22(14-23(20)27)31-25(34)24-6-4-5-13-33(24)37(3,35)36/h7-12,14,18,24H,4-6,13,15-17H2,1-3H3,(H,31,34)/t24-/m1/s1
InChIKeyBJLLQYRNAGWKBH-XMMPIXPASA-N
XLogP5.77
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.08
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-chloro-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1-(1-hydroxyethyl)piperidine-2-carboxamide
CID 162611853
tert-butyl (2R)-2-[[3-chloro-4-[propyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]carbamoyl]piperidine-1-carboxylate
CID 142536904
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylsulfonylpiperidine-2-carboxamide
CID 24667604
N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-1-methylsulfonylpiperidine-2-carboxamide
CID 55802327
(2S)-1-[4-[(4-hydroxyphenyl)carbamoylamino]phenyl]sulfonyl-N-[4-(trifluoromethyl)phenyl]piperidine-2-carboxamide
CID 139524558
(2S)-N-[4-chloro-3-(ethylcarbamoyl)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 131893969
(2S)-N-(3,4-dichlorophenyl)-1-[(2R)-2-methylsulfonylpropanoyl]piperidine-2-carboxamide
CID 95649557
1-methyl-N-[4-(trifluoromethyl)phenyl]piperidine-2-carboxamide
CID 110860923
(2S)-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1-methylsulfonylpiperidine-2-carboxamide
CID 94210182
N-[4-(2-hydroxyethyl)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 61221418
N-[4-(difluoromethoxy)-3-fluorophenyl]-1-methylsulfonylpiperidine-2-carboxamide
CID 87026032
tert-butyl (2R)-2-[[8-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]carbamoyl]piperidine-1-carboxylate
CID 139382847

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-chloro-4-[[2-methylpropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]-1-methylsulfonylpiperidine-2-carboxamide?
The IUPAC name of (2R)-N-[3-chloro-4-[[2-methylpropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]-1-methylsulfonylpiperidine-2-carboxamide (CID 142536874) is (2R)-N-[3-chloro-4-[[2-methylpropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]-1-methylsulfonylpiperidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[3-chloro-4-[[2-methylpropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]-1-methylsulfonylpiperidine-2-carboxamide?
The canonical SMILES for (2R)-N-[3-chloro-4-[[2-methylpropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]-1-methylsulfonylpiperidine-2-carboxamide is CC(C)CN(Cc1ccc(C(F)(F)F)cc1)Cc1ccc(NC(=O)[C@H]2CCCCN2S(C)(=O)=O)cc1Cl.
What is the InChIKey of (2R)-N-[3-chloro-4-[[2-methylpropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]-1-methylsulfonylpiperidine-2-carboxamide?
The InChIKey is BJLLQYRNAGWKBH-XMMPIXPASA-N. The full InChI is InChI=1S/C26H33ClF3N3O3S/c1-18(2)15-32(16-19-7-10-21(11-8-19)26(28,29)30)17-20-9-12-22(14-23(20)27)31-25(34)24-6-4-5-13-33(24)37(3,35)36/h7-12,14,18,24H,4-6,13,15-17H2,1-3H3,(H,31,34)/t24-/m1/s1.
What are the key properties of (2R)-N-[3-chloro-4-[[2-methylpropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]-1-methylsulfonylpiperidine-2-carboxamide?
(2R)-N-[3-chloro-4-[[2-methylpropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]-1-methylsulfonylpiperidine-2-carboxamide has a molecular weight of 560.08 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-chloro-4-[[2-methylpropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]-1-methylsulfonylpiperidine-2-carboxamide is sourced from PubChem (CID 142536874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).