N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]pyrrolidine-3-carboxamide

C26H28F7N3O3S — CID 87719270

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]pyrrolidine-3-carboxamide
SMILESCS(=O)(=O)Nc1ccc(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)C2(CC3CC3)CCNC2)cc1F
InChIInChI=1S/C26H28F7N3O3S/c1-40(38,39)35-22-5-4-17(10-21(22)27)13-36(23(37)24(6-7-34-15-24)12-16-2-3-16)14-18-8-19(25(28,29)30)11-20(9-18)26(31,32)33/h4-5,8-11,16,34-35H,2-3,6-7,12-15H2,1H3
InChIKeyJVCLFKDPYWXMAH-UHFFFAOYSA-N
MW595.58 g/mol
LogP5.54
Rot. Bonds9

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]pyrrolidine-3-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]pyrrolidine-3-carboxamide (PubChem CID 87719270) has the molecular formula C26H28F7N3O3S and a molecular weight of 595.58 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]pyrrolidine-3-carboxamide
PubChem CID87719270
Molecular FormulaC26H28F7N3O3S
Molecular Weight595.58 g/mol
Exact Mass595.17
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]pyrrolidine-3-carboxamide
SMILESCS(=O)(=O)Nc1ccc(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)C2(CC3CC3)CCNC2)cc1F
InChIInChI=1S/C26H28F7N3O3S/c1-40(38,39)35-22-5-4-17(10-21(22)27)13-36(23(37)24(6-7-34-15-24)12-16-2-3-16)14-18-8-19(25(28,29)30)11-20(9-18)26(31,32)33/h4-5,8-11,16,34-35H,2-3,6-7,12-15H2,1H3
InChIKeyJVCLFKDPYWXMAH-UHFFFAOYSA-N
XLogP5.54
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.58
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[[4-fluoro-3-(methanesulfonamido)phenyl]methyl]pyrrolidine-3-carboxamide
CID 87719654
N-[(3-acetamido-4-fluorophenyl)methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)pyrrolidine-3-carboxamide
CID 87719061
N-[[3-[acetyl(methyl)amino]-4-fluorophenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)pyrrolidine-3-carboxamide
CID 87719098
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(4-fluoro-2-oxo-3H-1,3-benzothiazol-7-yl)methyl]pyrrolidine-3-carboxamide
CID 87607586
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-N-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)methyl]piperidine-4-carboxamide
CID 87607890
N-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 68871703
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(8-fluoro-2-methyl-4-oxo-3,8-dihydroisoquinolin-5-yl)methyl]pyrrolidine-3-carboxamide
CID 87608044
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-N-[(5-methyl-2-oxo-1H-quinolin-7-yl)methyl]piperidine-4-carboxamide
CID 87607480
N-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(5-methyl-2-oxo-1H-quinolin-7-yl)methyl]pyrrolidine-3-carboxamide
CID 68871847
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-N-(4-hydroxy-2-methoxycyclohexyl)piperidine-4-carboxamide
CID 87719268
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-N-[(2-cyclopropyl-4-oxo-3,8-dihydroisoquinolin-7-yl)methyl]piperidine-4-carboxamide
CID 87607267
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-N-[2-hydroxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]piperidine-4-carboxamide
CID 87607377

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]pyrrolidine-3-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]pyrrolidine-3-carboxamide (CID 87719270) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]pyrrolidine-3-carboxamide is CS(=O)(=O)Nc1ccc(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)C2(CC3CC3)CCNC2)cc1F.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]pyrrolidine-3-carboxamide?
The InChIKey is JVCLFKDPYWXMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F7N3O3S/c1-40(38,39)35-22-5-4-17(10-21(22)27)13-36(23(37)24(6-7-34-15-24)12-16-2-3-16)14-18-8-19(25(28,29)30)11-20(9-18)26(31,32)33/h4-5,8-11,16,34-35H,2-3,6-7,12-15H2,1H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]pyrrolidine-3-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]pyrrolidine-3-carboxamide has a molecular weight of 595.58 g/mol, XLogP of 5.54, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 87719270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).