(2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide

C21H18Cl2F3N5O — CID 25254518

IUPAC(2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1Cl)N1CCC[C@@H]1c1ncnn1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H18Cl2F3N5O/c22-15-6-3-13(4-7-15)11-31-19(27-12-28-31)18-2-1-9-30(18)20(32)29-17-8-5-14(10-16(17)23)21(24,25)26/h3-8,10,12,18H,1-2,9,11H2,(H,29,32)/t18-/m1/s1
InChIKeyYFCBWKWPTPFULJ-GOSISDBHSA-N
MW484.31 g/mol
LogP6.02
Rot. Bonds4

About (2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide

(2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide (PubChem CID 25254518) has the molecular formula C21H18Cl2F3N5O and a molecular weight of 484.31 g/mol. Its IUPAC name is (2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
PubChem CID25254518
Molecular FormulaC21H18Cl2F3N5O
Molecular Weight484.31 g/mol
Exact Mass483.08
IUPAC Name(2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1Cl)N1CCC[C@@H]1c1ncnn1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H18Cl2F3N5O/c22-15-6-3-13(4-7-15)11-31-19(27-12-28-31)18-2-1-9-30(18)20(32)29-17-8-5-14(10-16(17)23)21(24,25)26/h3-8,10,12,18H,1-2,9,11H2,(H,29,32)/t18-/m1/s1
InChIKeyYFCBWKWPTPFULJ-GOSISDBHSA-N
XLogP6.02
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.31
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of (2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide (CID 25254518) is (2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1Cl)N1CCC[C@@H]1c1ncnn1Cc1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The InChIKey is YFCBWKWPTPFULJ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H18Cl2F3N5O/c22-15-6-3-13(4-7-15)11-31-19(27-12-28-31)18-2-1-9-30(18)20(32)29-17-8-5-14(10-16(17)23)21(24,25)26/h3-8,10,12,18H,1-2,9,11H2,(H,29,32)/t18-/m1/s1.
What are the key properties of (2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
(2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide has a molecular weight of 484.31 g/mol, XLogP of 6.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 25254518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).