4-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[4-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]-1,2,4-triazole-3-carbonyl]piperazin-2-one

C31H32ClF3N10O6 — CID 142564525

About 4-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[4-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]-1,2,4-triazole-3-carbonyl]piperazin-2-one

4-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[4-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]-1,2,4-triazole-3-carbonyl]piperazin-2-one (PubChem CID 142564525) has the molecular formula C31H32ClF3N10O6 and a molecular weight of 733.11 g/mol. Its IUPAC name is 4-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[4-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]-1,2,4-triazole-3-carbonyl]piperazin-2-one.

Molecular Properties

• Compound Name: 4-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[4-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]-1,2,4-triazole-3-carbonyl]piperazin-2-one
• PubChem CID: 142564525
• Molecular Formula: C31H32ClF3N10O6
• Molecular Weight: 733.11 g/mol
• Exact Mass: 732.21
• IUPAC Name: 4-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[4-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]-1,2,4-triazole-3-carbonyl]piperazin-2-one
• SMILES: COCC1CCCN1C(=O)c1ccncc1-n1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nc1C(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C31H32ClF3N10O6/c1-51-17-20-3-2-11-42(20)28(48)21-8-9-36-13-22(21)45-27(29(49)41-12-10-37-25(47)16-41)38-24(39-45)15-44-30(50)43(14-23(46)31(33,34)35)26(40-44)18-4-6-19(32)7-5-18/h4-9,13,20,23,46H,2-3,10-12,14-17H2,1H3,(H,37,47)/t20?,23-/m0/s1
• InChIKey: FAHHGYFYKVDDKJ-AKRCKQFNSA-N
• XLogP: 1.14
• TPSA: 182.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.11
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[4-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]-1,2,4-triazole-3-carbonyl]piperazin-2-one?

The IUPAC name of 4-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[4-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]-1,2,4-triazole-3-carbonyl]piperazin-2-one (CID 142564525) is 4-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[4-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]-1,2,4-triazole-3-carbonyl]piperazin-2-one.

What is the SMILES notation for 4-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[4-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]-1,2,4-triazole-3-carbonyl]piperazin-2-one?

The canonical SMILES for 4-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[4-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]-1,2,4-triazole-3-carbonyl]piperazin-2-one is COCC1CCCN1C(=O)c1ccncc1-n1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nc1C(=O)N1CCNC(=O)C1.

What is the InChIKey of 4-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[4-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]-1,2,4-triazole-3-carbonyl]piperazin-2-one?

The InChIKey is FAHHGYFYKVDDKJ-AKRCKQFNSA-N. The full InChI is InChI=1S/C31H32ClF3N10O6/c1-51-17-20-3-2-11-42(20)28(48)21-8-9-36-13-22(21)45-27(29(49)41-12-10-37-25(47)16-41)38-24(39-45)15-44-30(50)43(14-23(46)31(33,34)35)26(40-44)18-4-6-19(32)7-5-18/h4-9,13,20,23,46H,2-3,10-12,14-17H2,1H3,(H,37,47)/t20?,23-/m0/s1.

What are the key properties of 4-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[4-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]-1,2,4-triazole-3-carbonyl]piperazin-2-one?

4-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[4-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]-1,2,4-triazole-3-carbonyl]piperazin-2-one has a molecular weight of 733.11 g/mol, XLogP of 1.14, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[4-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]-1,2,4-triazole-3-carbonyl]piperazin-2-one is sourced from PubChem (CID 142564525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).