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

C25H22ClF6N5O2 — CID 76583029

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

2-[4-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-N-[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-1-carboxamide (PubChem CID 76583029) has the molecular formula C25H22ClF6N5O2 and a molecular weight of 573.93 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-N-[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-N-[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-1-carboxamide
• PubChem CID: 76583029
• Molecular Formula: C25H22ClF6N5O2
• Molecular Weight: 573.93 g/mol
• Exact Mass: 573.14
• IUPAC Name: 2-[4-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-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)N1CCCC1c1nnc(C(F)(F)F)n1Cc1ccc(Cl)cc1
• InChI: InChI=1S/C25H22ClF6N5O2/c26-16-6-3-14(4-7-16)13-37-21(34-35-22(37)25(30,31)32)19-2-1-10-36(19)23(38)33-18-9-11-39-20-12-15(24(27,28)29)5-8-17(18)20/h3-8,12,18-19H,1-2,9-11,13H2,(H,33,38)
• InChIKey: UTYZEXSFTTTZGP-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.93
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-N-[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-1-carboxamide (CID 76583029) is 2-[4-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-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 2-[4-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-N-[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-1-carboxamide?

The canonical SMILES for 2-[4-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-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)N1CCCC1c1nnc(C(F)(F)F)n1Cc1ccc(Cl)cc1.

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

The InChIKey is UTYZEXSFTTTZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF6N5O2/c26-16-6-3-14(4-7-16)13-37-21(34-35-22(37)25(30,31)32)19-2-1-10-36(19)23(38)33-18-9-11-39-20-12-15(24(27,28)29)5-8-17(18)20/h3-8,12,18-19H,1-2,9-11,13H2,(H,33,38).

What are the key properties of 2-[4-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-N-[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-1-carboxamide?

2-[4-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-N-[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-1-carboxamide has a molecular weight of 573.93 g/mol, XLogP of 6.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-N-[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 76583029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).