(3S,4R)-N-benzyl-1-(2,4-dichlorobenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

C26H21Cl2F3N2O2 — CID 98421116

IUPAC(3S,4R)-N-benzyl-1-(2,4-dichlorobenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESO=C(NCc1ccccc1)[C@@H]1CN(C(=O)c2ccc(Cl)cc2Cl)C[C@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H21Cl2F3N2O2/c27-19-9-10-20(23(28)12-19)25(35)33-14-21(17-7-4-8-18(11-17)26(29,30)31)22(15-33)24(34)32-13-16-5-2-1-3-6-16/h1-12,21-22H,13-15H2,(H,32,34)/t21-,22+/m0/s1
InChIKeyLIJZKXQVTHAGHU-FCHUYYIVSA-N
MW521.37 g/mol
LogP6.18
Rot. Bonds5

About (3S,4R)-N-benzyl-1-(2,4-dichlorobenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

(3S,4R)-N-benzyl-1-(2,4-dichlorobenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 98421116) has the molecular formula C26H21Cl2F3N2O2 and a molecular weight of 521.37 g/mol. Its IUPAC name is (3S,4R)-N-benzyl-1-(2,4-dichlorobenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-benzyl-1-(2,4-dichlorobenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID98421116
Molecular FormulaC26H21Cl2F3N2O2
Molecular Weight521.37 g/mol
Exact Mass520.09
IUPAC Name(3S,4R)-N-benzyl-1-(2,4-dichlorobenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESO=C(NCc1ccccc1)[C@@H]1CN(C(=O)c2ccc(Cl)cc2Cl)C[C@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H21Cl2F3N2O2/c27-19-9-10-20(23(28)12-19)25(35)33-14-21(17-7-4-8-18(11-17)26(29,30)31)22(15-33)24(34)32-13-16-5-2-1-3-6-16/h1-12,21-22H,13-15H2,(H,32,34)/t21-,22+/m0/s1
InChIKeyLIJZKXQVTHAGHU-FCHUYYIVSA-N
XLogP6.18
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.37
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,4R)-1-benzoyl-N-benzyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93148987
(3S,4R)-1-benzoyl-N-benzyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93148986
N-benzyl-1-(furan-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42825926
N-benzyl-1-(4-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680322
(3S,4S)-N-benzyl-1-(3-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93148992
(3S,4S)-N-benzyl-1-(3-methylbutanoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 97478935
(3R,4S)-N-benzyl-1-(4-chlorophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 98192803
N-benzyl-1-(2-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42826711
(3R,4R)-1-(4-chlorobenzoyl)-N-(cyclopropylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93149108
N-[(4-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680358
(3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93149052
N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680347

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-benzyl-1-(2,4-dichlorobenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-benzyl-1-(2,4-dichlorobenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 98421116) is (3S,4R)-N-benzyl-1-(2,4-dichlorobenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-benzyl-1-(2,4-dichlorobenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-benzyl-1-(2,4-dichlorobenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is O=C(NCc1ccccc1)[C@@H]1CN(C(=O)c2ccc(Cl)cc2Cl)C[C@H]1c1cccc(C(F)(F)F)c1.
What is the InChIKey of (3S,4R)-N-benzyl-1-(2,4-dichlorobenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is LIJZKXQVTHAGHU-FCHUYYIVSA-N. The full InChI is InChI=1S/C26H21Cl2F3N2O2/c27-19-9-10-20(23(28)12-19)25(35)33-14-21(17-7-4-8-18(11-17)26(29,30)31)22(15-33)24(34)32-13-16-5-2-1-3-6-16/h1-12,21-22H,13-15H2,(H,32,34)/t21-,22+/m0/s1.
What are the key properties of (3S,4R)-N-benzyl-1-(2,4-dichlorobenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
(3S,4R)-N-benzyl-1-(2,4-dichlorobenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 521.37 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-benzyl-1-(2,4-dichlorobenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 98421116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).