(2R)-N-[(R)-[2-fluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide

C24H24F4N2O5S — CID 138466363

IUPAC(2R)-N-[(R)-[2-fluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide
SMILESCS(=O)(=O)c1cccc(C(=O)N2CCC[C@@H]2C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2F)C2COC2)c1
InChIInChI=1S/C24H24F4N2O5S/c1-36(33,34)17-5-2-4-14(10-17)23(32)30-9-3-6-20(30)22(31)29-21(15-12-35-13-15)18-8-7-16(11-19(18)25)24(26,27)28/h2,4-5,7-8,10-11,15,20-21H,3,6,9,12-13H2,1H3,(H,29,31)/t20-,21-/m1/s1
InChIKeyKWZLPLMGHMOWJT-NHCUHLMSSA-N
MW528.52 g/mol
LogP3.36
Rot. Bonds6

About (2R)-N-[(R)-[2-fluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide

(2R)-N-[(R)-[2-fluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide (PubChem CID 138466363) has the molecular formula C24H24F4N2O5S and a molecular weight of 528.52 g/mol. Its IUPAC name is (2R)-N-[(R)-[2-fluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(R)-[2-fluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide
PubChem CID138466363
Molecular FormulaC24H24F4N2O5S
Molecular Weight528.52 g/mol
Exact Mass528.13
IUPAC Name(2R)-N-[(R)-[2-fluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide
SMILESCS(=O)(=O)c1cccc(C(=O)N2CCC[C@@H]2C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2F)C2COC2)c1
InChIInChI=1S/C24H24F4N2O5S/c1-36(33,34)17-5-2-4-14(10-17)23(32)30-9-3-6-20(30)22(31)29-21(15-12-35-13-15)18-8-7-16(11-19(18)25)24(26,27)28/h2,4-5,7-8,10-11,15,20-21H,3,6,9,12-13H2,1H3,(H,29,31)/t20-,21-/m1/s1
InChIKeyKWZLPLMGHMOWJT-NHCUHLMSSA-N
XLogP3.36
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.52
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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)-cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide
CID 138466964
(2R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-propylsulfonylbenzoyl)piperidine-2-carboxamide
CID 138473086
(4S)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(3-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carboxamide
CID 138471593
N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-propan-2-ylbenzoyl)pyrrolidine-2-carboxamide
CID 165075068
(2R)-1-(4-amino-3-methylsulfonylbenzoyl)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 155004912
(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,4R,5R)-N-[(2,4-difluorophenyl)-(oxetan-3-yl)methyl]-4,5-dimethyl-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide
CID 170253801
(2R,4S)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-fluoro-1-(3-sulfamoylbenzoyl)pyrrolidine-2-carboxamide
CID 138471480
(1R,5R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-1-carboxamide
CID 138471503
(1R,5R)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-1-carboxamide
CID 138466806

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(R)-[2-fluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[(R)-[2-fluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide (CID 138466363) is (2R)-N-[(R)-[2-fluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(R)-[2-fluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(R)-[2-fluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide is CS(=O)(=O)c1cccc(C(=O)N2CCC[C@@H]2C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2F)C2COC2)c1.
What is the InChIKey of (2R)-N-[(R)-[2-fluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide?
The InChIKey is KWZLPLMGHMOWJT-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H24F4N2O5S/c1-36(33,34)17-5-2-4-14(10-17)23(32)30-9-3-6-20(30)22(31)29-21(15-12-35-13-15)18-8-7-16(11-19(18)25)24(26,27)28/h2,4-5,7-8,10-11,15,20-21H,3,6,9,12-13H2,1H3,(H,29,31)/t20-,21-/m1/s1.
What are the key properties of (2R)-N-[(R)-[2-fluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide?
(2R)-N-[(R)-[2-fluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide has a molecular weight of 528.52 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(R)-[2-fluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 138466363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).