N-[difluoro-(2,3,4-trifluorophenyl)methoxy]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide

C27H19F8N5O4 — CID 87800360

About N-[difluoro-(2,3,4-trifluorophenyl)methoxy]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide

N-[difluoro-(2,3,4-trifluorophenyl)methoxy]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide (PubChem CID 87800360) has the molecular formula C27H19F8N5O4 and a molecular weight of 629.46 g/mol. Its IUPAC name is N-[difluoro-(2,3,4-trifluorophenyl)methoxy]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[difluoro-(2,3,4-trifluorophenyl)methoxy]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
• PubChem CID: 87800360
• Molecular Formula: C27H19F8N5O4
• Molecular Weight: 629.46 g/mol
• Exact Mass: 629.13
• IUPAC Name: N-[difluoro-(2,3,4-trifluorophenyl)methoxy]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
• SMILES: O=C(NCC(F)(F)F)c1ccc(-n2nnc(C(=O)NOC(F)(F)c3ccc(F)c(F)c3F)c2COCc2ccccc2)cc1
• InChI: InChI=1S/C27H19F8N5O4/c28-19-11-10-18(21(29)22(19)30)27(34,35)44-38-25(42)23-20(13-43-12-15-4-2-1-3-5-15)40(39-37-23)17-8-6-16(7-9-17)24(41)36-14-26(31,32)33/h1-11H,12-14H2,(H,36,41)(H,38,42)
• InChIKey: CULQWRLGLAYMTH-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.46
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[difluoro-(2,3,4-trifluorophenyl)methoxy]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide?

The IUPAC name of N-[difluoro-(2,3,4-trifluorophenyl)methoxy]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide (CID 87800360) is N-[difluoro-(2,3,4-trifluorophenyl)methoxy]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide.

What is the SMILES notation for N-[difluoro-(2,3,4-trifluorophenyl)methoxy]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide?

The canonical SMILES for N-[difluoro-(2,3,4-trifluorophenyl)methoxy]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide is O=C(NCC(F)(F)F)c1ccc(-n2nnc(C(=O)NOC(F)(F)c3ccc(F)c(F)c3F)c2COCc2ccccc2)cc1.

What is the InChIKey of N-[difluoro-(2,3,4-trifluorophenyl)methoxy]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide?

The InChIKey is CULQWRLGLAYMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F8N5O4/c28-19-11-10-18(21(29)22(19)30)27(34,35)44-38-25(42)23-20(13-43-12-15-4-2-1-3-5-15)40(39-37-23)17-8-6-16(7-9-17)24(41)36-14-26(31,32)33/h1-11H,12-14H2,(H,36,41)(H,38,42).

What are the key properties of N-[difluoro-(2,3,4-trifluorophenyl)methoxy]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide?

N-[difluoro-(2,3,4-trifluorophenyl)methoxy]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide has a molecular weight of 629.46 g/mol, XLogP of 5.10, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[difluoro-(2,3,4-trifluorophenyl)methoxy]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 87800360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).