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

C24H22F5N9O3 — CID 118640405

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

N-[(2-fluoro-5-hydroxyphenyl)methyl]-1-[3-fluoro-4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide (PubChem CID 118640405) has the molecular formula C24H22F5N9O3 and a molecular weight of 579.49 g/mol. Its IUPAC name is N-[(2-fluoro-5-hydroxyphenyl)methyl]-1-[3-fluoro-4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2-fluoro-5-hydroxyphenyl)methyl]-1-[3-fluoro-4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
• PubChem CID: 118640405
• Molecular Formula: C24H22F5N9O3
• Molecular Weight: 579.49 g/mol
• Exact Mass: 579.18
• IUPAC Name: N-[(2-fluoro-5-hydroxyphenyl)methyl]-1-[3-fluoro-4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
• SMILES: O=C(NCc1cc(O)ccc1F)c1cn(CCC(F)Cn2cc(C(=O)NCc3cncc(C(F)(F)F)c3)nn2)nn1
• InChI: InChI=1S/C24H22F5N9O3/c25-17(3-4-37-12-20(33-35-37)23(41)32-9-15-6-18(39)1-2-19(15)26)11-38-13-21(34-36-38)22(40)31-8-14-5-16(10-30-7-14)24(27,28)29/h1-2,5-7,10,12-13,17,39H,3-4,8-9,11H2,(H,31,40)(H,32,41)
• InChIKey: ORZZATGTINIYMW-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 N-[(2-fluoro-5-hydroxyphenyl)methyl]-1-[3-fluoro-4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?

The IUPAC name of N-[(2-fluoro-5-hydroxyphenyl)methyl]-1-[3-fluoro-4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide (CID 118640405) is N-[(2-fluoro-5-hydroxyphenyl)methyl]-1-[3-fluoro-4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide.

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

The canonical SMILES for N-[(2-fluoro-5-hydroxyphenyl)methyl]-1-[3-fluoro-4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide is O=C(NCc1cc(O)ccc1F)c1cn(CCC(F)Cn2cc(C(=O)NCc3cncc(C(F)(F)F)c3)nn2)nn1.

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

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

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

N-[(2-fluoro-5-hydroxyphenyl)methyl]-1-[3-fluoro-4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]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 N-[(2-fluoro-5-hydroxyphenyl)methyl]-1-[3-fluoro-4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118640405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).