(2R)-2-[4-[(4-chlorophenyl)methyl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]-N-[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-1-carboxamide

C25H25ClF3N5O3 — CID 162542965

About (2R)-2-[4-[(4-chlorophenyl)methyl]-5-(hydroxymethyl)-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]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]-N-[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-1-carboxamide (PubChem CID 162542965) has the molecular formula C25H25ClF3N5O3 and a molecular weight of 535.95 g/mol. Its IUPAC name is (2R)-2-[4-[(4-chlorophenyl)methyl]-5-(hydroxymethyl)-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]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]-N-[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-1-carboxamide
• PubChem CID: 162542965
• Molecular Formula: C25H25ClF3N5O3
• Molecular Weight: 535.95 g/mol
• Exact Mass: 535.16
• IUPAC Name: (2R)-2-[4-[(4-chlorophenyl)methyl]-5-(hydroxymethyl)-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]1c1nnc(CO)n1Cc1ccc(Cl)cc1
• InChI: InChI=1S/C25H25ClF3N5O3/c26-17-6-3-15(4-7-17)13-34-22(14-35)31-32-23(34)20-2-1-10-33(20)24(36)30-19-9-11-37-21-12-16(25(27,28)29)5-8-18(19)21/h3-8,12,19-20,35H,1-2,9-11,13-14H2,(H,30,36)/t19?,20-/m1/s1
• InChIKey: XRFXEHTXLCRBJD-GFOWMXPYSA-N
• XLogP: 4.86
• TPSA: 92.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.95
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(4-chlorophenyl)methyl]-5-(hydroxymethyl)-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]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]-N-[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-1-carboxamide (CID 162542965) is (2R)-2-[4-[(4-chlorophenyl)methyl]-5-(hydroxymethyl)-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]-5-(hydroxymethyl)-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]-5-(hydroxymethyl)-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]1c1nnc(CO)n1Cc1ccc(Cl)cc1.

What is the InChIKey of (2R)-2-[4-[(4-chlorophenyl)methyl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]-N-[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-1-carboxamide?

The InChIKey is XRFXEHTXLCRBJD-GFOWMXPYSA-N. The full InChI is InChI=1S/C25H25ClF3N5O3/c26-17-6-3-15(4-7-17)13-34-22(14-35)31-32-23(34)20-2-1-10-33(20)24(36)30-19-9-11-37-21-12-16(25(27,28)29)5-8-18(19)21/h3-8,12,19-20,35H,1-2,9-11,13-14H2,(H,30,36)/t19?,20-/m1/s1.

What are the key properties of (2R)-2-[4-[(4-chlorophenyl)methyl]-5-(hydroxymethyl)-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]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]-N-[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-1-carboxamide has a molecular weight of 535.95 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-[(4-chlorophenyl)methyl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]-N-[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 162542965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).