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

C25H26F4N2O4S — CID 138466599

IUPAC(2R)-N-[(R)-cyclobutyl-[2-fluoro-4-(trifluoromethyl)phenyl]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)C2CCC2)c1
InChIInChI=1S/C25H26F4N2O4S/c1-36(34,35)18-8-3-7-16(13-18)24(33)31-12-4-9-21(31)23(32)30-22(15-5-2-6-15)19-11-10-17(14-20(19)26)25(27,28)29/h3,7-8,10-11,13-15,21-22H,2,4-6,9,12H2,1H3,(H,30,32)/t21-,22-/m1/s1
InChIKeyDWPUXDMFAFHOSE-FGZHOGPDSA-N
MW526.55 g/mol
LogP4.51
Rot. Bonds6

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

(2R)-N-[(R)-cyclobutyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide (PubChem CID 138466599) has the molecular formula C25H26F4N2O4S and a molecular weight of 526.55 g/mol. Its IUPAC name is (2R)-N-[(R)-cyclobutyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(R)-cyclobutyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide
PubChem CID138466599
Molecular FormulaC25H26F4N2O4S
Molecular Weight526.55 g/mol
Exact Mass526.15
IUPAC Name(2R)-N-[(R)-cyclobutyl-[2-fluoro-4-(trifluoromethyl)phenyl]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)C2CCC2)c1
InChIInChI=1S/C25H26F4N2O4S/c1-36(34,35)18-8-3-7-16(13-18)24(33)31-12-4-9-21(31)23(32)30-22(15-5-2-6-15)19-11-10-17(14-20(19)26)25(27,28)29/h3,7-8,10-11,13-15,21-22H,2,4-6,9,12H2,1H3,(H,30,32)/t21-,22-/m1/s1
InChIKeyDWPUXDMFAFHOSE-FGZHOGPDSA-N
XLogP4.51
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.55
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(R)-[2-fluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide
CID 138466363
(2R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-propylsulfonylbenzoyl)piperidine-2-carboxamide
CID 138473086
(2R)-N-[(R)-cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide
CID 138466964
(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,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
(2S)-N-[(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-1-(3-methylsulfonylbenzoyl)azetidine-2-carboxamide
CID 138471530

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(R)-cyclobutyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[(R)-cyclobutyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide (CID 138466599) is (2R)-N-[(R)-cyclobutyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(R)-cyclobutyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(R)-cyclobutyl-[2-fluoro-4-(trifluoromethyl)phenyl]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)C2CCC2)c1.
What is the InChIKey of (2R)-N-[(R)-cyclobutyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide?
The InChIKey is DWPUXDMFAFHOSE-FGZHOGPDSA-N. The full InChI is InChI=1S/C25H26F4N2O4S/c1-36(34,35)18-8-3-7-16(13-18)24(33)31-12-4-9-21(31)23(32)30-22(15-5-2-6-15)19-11-10-17(14-20(19)26)25(27,28)29/h3,7-8,10-11,13-15,21-22H,2,4-6,9,12H2,1H3,(H,30,32)/t21-,22-/m1/s1.
What are the key properties of (2R)-N-[(R)-cyclobutyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide?
(2R)-N-[(R)-cyclobutyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide has a molecular weight of 526.55 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(R)-cyclobutyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 138466599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).