(2R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-propylsulfonylbenzoyl)piperidine-2-carboxamide

C27H30F4N2O4S — CID 138473086

IUPAC(2R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-propylsulfonylbenzoyl)piperidine-2-carboxamide
SMILESCCCS(=O)(=O)c1cccc(C(=O)N2CCCC[C@@H]2C(=O)NC(c2ccc(C(F)(F)F)cc2F)C2CC2)c1
InChIInChI=1S/C27H30F4N2O4S/c1-2-14-38(36,37)20-7-5-6-18(15-20)26(35)33-13-4-3-8-23(33)25(34)32-24(17-9-10-17)21-12-11-19(16-22(21)28)27(29,30)31/h5-7,11-12,15-17,23-24H,2-4,8-10,13-14H2,1H3,(H,32,34)/t23-,24?/m1/s1
InChIKeyDXAKEWLKXDYBAS-MIHMCVIASA-N
MW554.61 g/mol
LogP5.29
Rot. Bonds8

About (2R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-propylsulfonylbenzoyl)piperidine-2-carboxamide

(2R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-propylsulfonylbenzoyl)piperidine-2-carboxamide (PubChem CID 138473086) has the molecular formula C27H30F4N2O4S and a molecular weight of 554.61 g/mol. Its IUPAC name is (2R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-propylsulfonylbenzoyl)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-propylsulfonylbenzoyl)piperidine-2-carboxamide
PubChem CID138473086
Molecular FormulaC27H30F4N2O4S
Molecular Weight554.61 g/mol
Exact Mass554.19
IUPAC Name(2R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-propylsulfonylbenzoyl)piperidine-2-carboxamide
SMILESCCCS(=O)(=O)c1cccc(C(=O)N2CCCC[C@@H]2C(=O)NC(c2ccc(C(F)(F)F)cc2F)C2CC2)c1
InChIInChI=1S/C27H30F4N2O4S/c1-2-14-38(36,37)20-7-5-6-18(15-20)26(35)33-13-4-3-8-23(33)25(34)32-24(17-9-10-17)21-12-11-19(16-22(21)28)27(29,30)31/h5-7,11-12,15-17,23-24H,2-4,8-10,13-14H2,1H3,(H,32,34)/t23-,24?/m1/s1
InChIKeyDXAKEWLKXDYBAS-MIHMCVIASA-N
XLogP5.29
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.61
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(R)-cyclobutyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide
CID 138466599
(2R)-N-[(R)-[2-fluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide
CID 138466363
N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-propan-2-ylbenzoyl)pyrrolidine-2-carboxamide
CID 165075068
(1R,3R,5R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(3-ethylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 138471407
(4S)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(3-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carboxamide
CID 138471593
(2R)-1-(4-amino-3-methylsulfonylbenzoyl)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 155004912
(2R)-N-[(R)-cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide
CID 138466964
(2R,4S)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-fluoro-1-(3-sulfamoylbenzoyl)pyrrolidine-2-carboxamide
CID 138471480
(2R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-methylsulfonylbenzoyl)-2,5-dihydropyrrole-2-carboxamide
CID 138471507
(3R)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azaspiro[3.3]heptane-3-carboxamide
CID 138471599
(2R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-[2-(ethylamino)-5-methylbenzoyl]pyrrolidine-2-carboxamide
CID 138471588
(2R)-N-[(R)-cyclopropyl-[4-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-1-(2-methoxy-5-methylsulfonylbenzoyl)piperidine-2-carboxamide
CID 167180213

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-propylsulfonylbenzoyl)piperidine-2-carboxamide?
The IUPAC name of (2R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-propylsulfonylbenzoyl)piperidine-2-carboxamide (CID 138473086) is (2R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-propylsulfonylbenzoyl)piperidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-propylsulfonylbenzoyl)piperidine-2-carboxamide?
The canonical SMILES for (2R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-propylsulfonylbenzoyl)piperidine-2-carboxamide is CCCS(=O)(=O)c1cccc(C(=O)N2CCCC[C@@H]2C(=O)NC(c2ccc(C(F)(F)F)cc2F)C2CC2)c1.
What is the InChIKey of (2R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-propylsulfonylbenzoyl)piperidine-2-carboxamide?
The InChIKey is DXAKEWLKXDYBAS-MIHMCVIASA-N. The full InChI is InChI=1S/C27H30F4N2O4S/c1-2-14-38(36,37)20-7-5-6-18(15-20)26(35)33-13-4-3-8-23(33)25(34)32-24(17-9-10-17)21-12-11-19(16-22(21)28)27(29,30)31/h5-7,11-12,15-17,23-24H,2-4,8-10,13-14H2,1H3,(H,32,34)/t23-,24?/m1/s1.
What are the key properties of (2R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-propylsulfonylbenzoyl)piperidine-2-carboxamide?
(2R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-propylsulfonylbenzoyl)piperidine-2-carboxamide has a molecular weight of 554.61 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-propylsulfonylbenzoyl)piperidine-2-carboxamide is sourced from PubChem (CID 138473086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).