5-(4-chlorophenyl)-2-[[1-[2-chloro-6-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one

C26H21Cl2F6N7O3 — CID 155165510

About 5-(4-chlorophenyl)-2-[[1-[2-chloro-6-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one

5-(4-chlorophenyl)-2-[[1-[2-chloro-6-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one (PubChem CID 155165510) has the molecular formula C26H21Cl2F6N7O3 and a molecular weight of 664.39 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[1-[2-chloro-6-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-2-[[1-[2-chloro-6-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
• PubChem CID: 155165510
• Molecular Formula: C26H21Cl2F6N7O3
• Molecular Weight: 664.39 g/mol
• Exact Mass: 663.10
• IUPAC Name: 5-(4-chlorophenyl)-2-[[1-[2-chloro-6-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
• SMILES: O=C(c1cccc(Cl)c1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)n1)N1CCC[C@H]1C(F)(F)F
• InChI: InChI=1S/C26H21Cl2F6N7O3/c27-15-8-6-14(7-9-15)22-37-40(24(44)39(22)11-19(42)26(32,33)34)12-20-35-13-41(36-20)21-16(3-1-4-17(21)28)23(43)38-10-2-5-18(38)25(29,30)31/h1,3-4,6-9,13,18-19,42H,2,5,10-12H2/t18-,19?/m0/s1
• InChIKey: XHQHUMRBOXOYGB-OYKVQYDMSA-N
• XLogP: 4.74
• TPSA: 111.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.39
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[[1-[2-chloro-6-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one?

The IUPAC name of 5-(4-chlorophenyl)-2-[[1-[2-chloro-6-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one (CID 155165510) is 5-(4-chlorophenyl)-2-[[1-[2-chloro-6-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one.

What is the SMILES notation for 5-(4-chlorophenyl)-2-[[1-[2-chloro-6-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one?

The canonical SMILES for 5-(4-chlorophenyl)-2-[[1-[2-chloro-6-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one is O=C(c1cccc(Cl)c1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)n1)N1CCC[C@H]1C(F)(F)F.

What is the InChIKey of 5-(4-chlorophenyl)-2-[[1-[2-chloro-6-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one?

The InChIKey is XHQHUMRBOXOYGB-OYKVQYDMSA-N. The full InChI is InChI=1S/C26H21Cl2F6N7O3/c27-15-8-6-14(7-9-15)22-37-40(24(44)39(22)11-19(42)26(32,33)34)12-20-35-13-41(36-20)21-16(3-1-4-17(21)28)23(43)38-10-2-5-18(38)25(29,30)31/h1,3-4,6-9,13,18-19,42H,2,5,10-12H2/t18-,19?/m0/s1.

What are the key properties of 5-(4-chlorophenyl)-2-[[1-[2-chloro-6-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one?

5-(4-chlorophenyl)-2-[[1-[2-chloro-6-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one has a molecular weight of 664.39 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-2-[[1-[2-chloro-6-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 155165510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).