1-[3-fluoro-4-[4-[(2-fluoro-5-hydroxyphenyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide

C24H22F5N9O3 — CID 118640392

About 1-[3-fluoro-4-[4-[(2-fluoro-5-hydroxyphenyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide

1-[3-fluoro-4-[4-[(2-fluoro-5-hydroxyphenyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide (PubChem CID 118640392) has the molecular formula C24H22F5N9O3 and a molecular weight of 579.49 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-[(2-fluoro-5-hydroxyphenyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[3-fluoro-4-[4-[(2-fluoro-5-hydroxyphenyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
• PubChem CID: 118640392
• Molecular Formula: C24H22F5N9O3
• Molecular Weight: 579.49 g/mol
• Exact Mass: 579.18
• IUPAC Name: 1-[3-fluoro-4-[4-[(2-fluoro-5-hydroxyphenyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
• SMILES: O=C(NCc1cc(C(F)(F)F)ccn1)c1cn(CCC(F)Cn2cc(C(=O)NCc3cc(O)ccc3F)nn2)nn1
• InChI: InChI=1S/C24H22F5N9O3/c25-16(11-38-13-21(34-36-38)22(40)31-9-14-7-18(39)1-2-19(14)26)4-6-37-12-20(33-35-37)23(41)32-10-17-8-15(3-5-30-17)24(27,28)29/h1-3,5,7-8,12-13,16,39H,4,6,9-11H2,(H,31,40)(H,32,41)
• InChIKey: IRMJQLZNLUQXFI-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 152.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.49
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[4-[(2-fluoro-5-hydroxyphenyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?

The IUPAC name of 1-[3-fluoro-4-[4-[(2-fluoro-5-hydroxyphenyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide (CID 118640392) is 1-[3-fluoro-4-[4-[(2-fluoro-5-hydroxyphenyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide.

What is the SMILES notation for 1-[3-fluoro-4-[4-[(2-fluoro-5-hydroxyphenyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?

The canonical SMILES for 1-[3-fluoro-4-[4-[(2-fluoro-5-hydroxyphenyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide is O=C(NCc1cc(C(F)(F)F)ccn1)c1cn(CCC(F)Cn2cc(C(=O)NCc3cc(O)ccc3F)nn2)nn1.

What is the InChIKey of 1-[3-fluoro-4-[4-[(2-fluoro-5-hydroxyphenyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?

The InChIKey is IRMJQLZNLUQXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F5N9O3/c25-16(11-38-13-21(34-36-38)22(40)31-9-14-7-18(39)1-2-19(14)26)4-6-37-12-20(33-35-37)23(41)32-10-17-8-15(3-5-30-17)24(27,28)29/h1-3,5,7-8,12-13,16,39H,4,6,9-11H2,(H,31,40)(H,32,41).

What are the key properties of 1-[3-fluoro-4-[4-[(2-fluoro-5-hydroxyphenyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?

1-[3-fluoro-4-[4-[(2-fluoro-5-hydroxyphenyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide has a molecular weight of 579.49 g/mol, XLogP of 2.42, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-4-[4-[(2-fluoro-5-hydroxyphenyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 118640392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).