(2R)-2-[4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-1-carboxamide

C24H23ClF3N5O2 — CID 25252972

About (2R)-2-[4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-1-carboxamide

(2R)-2-[4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-1-carboxamide (PubChem CID 25252972) has the molecular formula C24H23ClF3N5O2 and a molecular weight of 505.93 g/mol. Its IUPAC name is (2R)-2-[4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (2R)-2-[4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-1-carboxamide
• PubChem CID: 25252972
• Molecular Formula: C24H23ClF3N5O2
• Molecular Weight: 505.93 g/mol
• Exact Mass: 505.15
• IUPAC Name: (2R)-2-[4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-1-carboxamide
• SMILES: O=C(NC1CCOc2cc(C(F)(F)F)ccc21)N1CCC[C@@H]1c1nncn1Cc1ccc(Cl)cc1
• InChI: InChI=1S/C24H23ClF3N5O2/c25-17-6-3-15(4-7-17)13-32-14-29-31-22(32)20-2-1-10-33(20)23(34)30-19-9-11-35-21-12-16(24(26,27)28)5-8-18(19)21/h3-8,12,14,19-20H,1-2,9-11,13H2,(H,30,34)/t19?,20-/m1/s1
• InChIKey: FOODLGYSSXBZLB-GFOWMXPYSA-N
• XLogP: 5.37
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.93
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-1-carboxamide?

The IUPAC name of (2R)-2-[4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-1-carboxamide (CID 25252972) is (2R)-2-[4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-1-carboxamide.

What is the SMILES notation for (2R)-2-[4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-1-carboxamide?

The canonical SMILES for (2R)-2-[4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-1-carboxamide is O=C(NC1CCOc2cc(C(F)(F)F)ccc21)N1CCC[C@@H]1c1nncn1Cc1ccc(Cl)cc1.

What is the InChIKey of (2R)-2-[4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-1-carboxamide?

The InChIKey is FOODLGYSSXBZLB-GFOWMXPYSA-N. The full InChI is InChI=1S/C24H23ClF3N5O2/c25-17-6-3-15(4-7-17)13-32-14-29-31-22(32)20-2-1-10-33(20)23(34)30-19-9-11-35-21-12-16(24(26,27)28)5-8-18(19)21/h3-8,12,14,19-20H,1-2,9-11,13H2,(H,30,34)/t19?,20-/m1/s1.

What are the key properties of (2R)-2-[4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-1-carboxamide?

(2R)-2-[4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-1-carboxamide has a molecular weight of 505.93 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 25252972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).