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

C21H22ClF3N2O — CID 134798064

IUPAC1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESCc1ccc(-c2cccc(CN3CCCC3C(=O)NCC(F)(F)F)c2)cc1Cl
InChIInChI=1S/C21H22ClF3N2O/c1-14-7-8-17(11-18(14)22)16-5-2-4-15(10-16)12-27-9-3-6-19(27)20(28)26-13-21(23,24)25/h2,4-5,7-8,10-11,19H,3,6,9,12-13H2,1H3,(H,26,28)
InChIKeyWZGBHVFWVKFAAV-UHFFFAOYSA-N
MW410.87 g/mol
LogP4.96
Rot. Bonds5

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

1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 134798064) has the molecular formula C21H22ClF3N2O and a molecular weight of 410.87 g/mol. Its IUPAC name is 1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID134798064
Molecular FormulaC21H22ClF3N2O
Molecular Weight410.87 g/mol
Exact Mass410.14
IUPAC Name1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESCc1ccc(-c2cccc(CN3CCCC3C(=O)NCC(F)(F)F)c2)cc1Cl
InChIInChI=1S/C21H22ClF3N2O/c1-14-7-8-17(11-18(14)22)16-5-2-4-15(10-16)12-27-9-3-6-19(27)20(28)26-13-21(23,24)25/h2,4-5,7-8,10-11,19H,3,6,9,12-13H2,1H3,(H,26,28)
InChIKeyWZGBHVFWVKFAAV-UHFFFAOYSA-N
XLogP4.96
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.87
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide with MolForge

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Related Compounds

1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 134799026
1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-cyclopentylpyrrolidine-2-carboxamide
CID 134799361
1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 134797326
N-[(4-chlorophenyl)methyl]-1-[[3-(3-methoxyphenyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 134800440
N-(2,2-difluoroethyl)-1-[[4-(3,5-dimethylphenyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 134797773
1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 47070642
(2S)-1-benzyl-N-butylpyrrolidine-2-carboxamide
CID 131848769
1-[[3-(2-methylphenyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122036442
N-[3-(4-fluorophenoxy)propyl]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 110627319
1-[(3-methylphenyl)methyl]-N-(2-piperidin-1-ylsulfonylethyl)pyrrolidine-2-carboxamide
CID 110427724
4-[[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid
CID 124703936
(2S)-1-benzyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 39855223

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 134798064) is 1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is Cc1ccc(-c2cccc(CN3CCCC3C(=O)NCC(F)(F)F)c2)cc1Cl.
What is the InChIKey of 1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is WZGBHVFWVKFAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N2O/c1-14-7-8-17(11-18(14)22)16-5-2-4-15(10-16)12-27-9-3-6-19(27)20(28)26-13-21(23,24)25/h2,4-5,7-8,10-11,19H,3,6,9,12-13H2,1H3,(H,26,28).
What are the key properties of 1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 410.87 g/mol, XLogP of 4.96, 5 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-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 134798064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).