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

C21H19ClF3N5O — CID 25254218

IUPAC(2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N1CCC[C@@H]1c1ncnn1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H19ClF3N5O/c22-16-7-3-14(4-8-16)12-30-19(26-13-27-30)18-2-1-11-29(18)20(31)28-17-9-5-15(6-10-17)21(23,24)25/h3-10,13,18H,1-2,11-12H2,(H,28,31)/t18-/m1/s1
InChIKeyMEHCDBNKCYYTEQ-GOSISDBHSA-N
MW449.86 g/mol
LogP5.37
Rot. Bonds4

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

(2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide (PubChem CID 25254218) has the molecular formula C21H19ClF3N5O and a molecular weight of 449.86 g/mol. Its IUPAC name is (2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
PubChem CID25254218
Molecular FormulaC21H19ClF3N5O
Molecular Weight449.86 g/mol
Exact Mass449.12
IUPAC Name(2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N1CCC[C@@H]1c1ncnn1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H19ClF3N5O/c22-16-7-3-14(4-8-16)12-30-19(26-13-27-30)18-2-1-11-29(18)20(31)28-17-9-5-15(6-10-17)21(23,24)25/h3-10,13,18H,1-2,11-12H2,(H,28,31)/t18-/m1/s1
InChIKeyMEHCDBNKCYYTEQ-GOSISDBHSA-N
XLogP5.37
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.86
LogP ≤ 55.37
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-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of (2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide (CID 25254218) is (2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-[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-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC[C@@H]1c1ncnn1Cc1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The InChIKey is MEHCDBNKCYYTEQ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H19ClF3N5O/c22-16-7-3-14(4-8-16)12-30-19(26-13-27-30)18-2-1-11-29(18)20(31)28-17-9-5-15(6-10-17)21(23,24)25/h3-10,13,18H,1-2,11-12H2,(H,28,31)/t18-/m1/s1.
What are the key properties of (2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
(2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide has a molecular weight of 449.86 g/mol, XLogP of 5.37, 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-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 25254218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).