1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide

C27H26ClF3N2O — CID 134796478

IUPAC1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(-c2cccc(CN3CCCC3C(=O)NCc3ccc(C(F)(F)F)cc3)c2)cc1Cl
InChIInChI=1S/C27H26ClF3N2O/c1-18-7-10-22(15-24(18)28)21-5-2-4-20(14-21)17-33-13-3-6-25(33)26(34)32-16-19-8-11-23(12-9-19)27(29,30)31/h2,4-5,7-12,14-15,25H,3,6,13,16-17H2,1H3,(H,32,34)
InChIKeyLWUCHHVIGHSPRP-UHFFFAOYSA-N
MW486.97 g/mol
LogP6.62
Rot. Bonds6

About 1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide

1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 134796478) has the molecular formula C27H26ClF3N2O and a molecular weight of 486.97 g/mol. Its IUPAC name is 1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID134796478
Molecular FormulaC27H26ClF3N2O
Molecular Weight486.97 g/mol
Exact Mass486.17
IUPAC Name1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(-c2cccc(CN3CCCC3C(=O)NCc3ccc(C(F)(F)F)cc3)c2)cc1Cl
InChIInChI=1S/C27H26ClF3N2O/c1-18-7-10-22(15-24(18)28)21-5-2-4-20(14-21)17-33-13-3-6-25(33)26(34)32-16-19-8-11-23(12-9-19)27(29,30)31/h2,4-5,7-12,14-15,25H,3,6,13,16-17H2,1H3,(H,32,34)
InChIKeyLWUCHHVIGHSPRP-UHFFFAOYSA-N
XLogP6.62
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.97
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Gsk-1482160
CID 23649427
D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide
CID 25011732
1-(2-Amino-3,3-diphenyl-propionyl)-pyrrolidine-3-carboxylic acid 2,5-dichloro-benzylamide
CID 448675
m-Chlorobenzylamide, 2
CID 44237081
D-Phenylalanyl-N-(2,5-Dichlorobenzyl)-L-Prolinamide
CID 71449446
(2S,3S)-3-[4-(2-chlorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895818
N-[(2-chloro-4-fluorophenyl)methyl]-5-oxo-1-(phenylmethyl)prolinamide
CID 49864914
(2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
CID 49865008
m-Chlorobenzylamide, 3
CID 44237082
(2S)-N-[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide
CID 10794699
(S)-1-(2-Amino-3,3-diphenyl-propionyl)-pyrrolidine-2-carboxylic acid 2,5-dichloro-benzylamide
CID 44338476
N-[2-[[(3R)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 44453565

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 134796478) is 1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ccc(-c2cccc(CN3CCCC3C(=O)NCc3ccc(C(F)(F)F)cc3)c2)cc1Cl.
What is the InChIKey of 1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is LWUCHHVIGHSPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N2O/c1-18-7-10-22(15-24(18)28)21-5-2-4-20(14-21)17-33-13-3-6-25(33)26(34)32-16-19-8-11-23(12-9-19)27(29,30)31/h2,4-5,7-12,14-15,25H,3,6,13,16-17H2,1H3,(H,32,34).
What are the key properties of 1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 486.97 g/mol, XLogP of 6.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134796478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).