3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperazine-1-carbonyl)-1,2,4-triazol-1-yl]-N-(3,3,3-trifluoropropyl)pyridine-4-carboxamide

C28H25ClF6N10O5 — CID 142564385

About 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperazine-1-carbonyl)-1,2,4-triazol-1-yl]-N-(3,3,3-trifluoropropyl)pyridine-4-carboxamide

3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperazine-1-carbonyl)-1,2,4-triazol-1-yl]-N-(3,3,3-trifluoropropyl)pyridine-4-carboxamide (PubChem CID 142564385) has the molecular formula C28H25ClF6N10O5 and a molecular weight of 731.01 g/mol. Its IUPAC name is 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperazine-1-carbonyl)-1,2,4-triazol-1-yl]-N-(3,3,3-trifluoropropyl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperazine-1-carbonyl)-1,2,4-triazol-1-yl]-N-(3,3,3-trifluoropropyl)pyridine-4-carboxamide
• PubChem CID: 142564385
• Molecular Formula: C28H25ClF6N10O5
• Molecular Weight: 731.01 g/mol
• Exact Mass: 730.16
• IUPAC Name: 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperazine-1-carbonyl)-1,2,4-triazol-1-yl]-N-(3,3,3-trifluoropropyl)pyridine-4-carboxamide
• SMILES: O=C1CN(C(=O)c2nc(Cn3nc(-c4ccc(Cl)cc4)n(C[C@H](O)C(F)(F)F)c3=O)nn2-c2cnccc2C(=O)NCCC(F)(F)F)CCN1
• InChI: InChI=1S/C28H25ClF6N10O5/c29-16-3-1-15(2-4-16)22-41-44(26(50)43(22)12-19(46)28(33,34)35)13-20-39-23(25(49)42-10-9-37-21(47)14-42)45(40-20)18-11-36-7-5-17(18)24(48)38-8-6-27(30,31)32/h1-5,7,11,19,46H,6,8-10,12-14H2,(H,37,47)(H,38,48)/t19-/m0/s1
• InChIKey: VKPPUALSALLSKM-IBGZPJMESA-N
• XLogP: 1.57
• TPSA: 182.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.01
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperazine-1-carbonyl)-1,2,4-triazol-1-yl]-N-(3,3,3-trifluoropropyl)pyridine-4-carboxamide?

The IUPAC name of 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperazine-1-carbonyl)-1,2,4-triazol-1-yl]-N-(3,3,3-trifluoropropyl)pyridine-4-carboxamide (CID 142564385) is 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperazine-1-carbonyl)-1,2,4-triazol-1-yl]-N-(3,3,3-trifluoropropyl)pyridine-4-carboxamide.

What is the SMILES notation for 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperazine-1-carbonyl)-1,2,4-triazol-1-yl]-N-(3,3,3-trifluoropropyl)pyridine-4-carboxamide?

The canonical SMILES for 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperazine-1-carbonyl)-1,2,4-triazol-1-yl]-N-(3,3,3-trifluoropropyl)pyridine-4-carboxamide is O=C1CN(C(=O)c2nc(Cn3nc(-c4ccc(Cl)cc4)n(C[C@H](O)C(F)(F)F)c3=O)nn2-c2cnccc2C(=O)NCCC(F)(F)F)CCN1.

What is the InChIKey of 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperazine-1-carbonyl)-1,2,4-triazol-1-yl]-N-(3,3,3-trifluoropropyl)pyridine-4-carboxamide?

The InChIKey is VKPPUALSALLSKM-IBGZPJMESA-N. The full InChI is InChI=1S/C28H25ClF6N10O5/c29-16-3-1-15(2-4-16)22-41-44(26(50)43(22)12-19(46)28(33,34)35)13-20-39-23(25(49)42-10-9-37-21(47)14-42)45(40-20)18-11-36-7-5-17(18)24(48)38-8-6-27(30,31)32/h1-5,7,11,19,46H,6,8-10,12-14H2,(H,37,47)(H,38,48)/t19-/m0/s1.

What are the key properties of 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperazine-1-carbonyl)-1,2,4-triazol-1-yl]-N-(3,3,3-trifluoropropyl)pyridine-4-carboxamide?

3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperazine-1-carbonyl)-1,2,4-triazol-1-yl]-N-(3,3,3-trifluoropropyl)pyridine-4-carboxamide has a molecular weight of 731.01 g/mol, XLogP of 1.57, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperazine-1-carbonyl)-1,2,4-triazol-1-yl]-N-(3,3,3-trifluoropropyl)pyridine-4-carboxamide is sourced from PubChem (CID 142564385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).