2-chloro-4,5-difluoro-N-[[4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2-(trifluoromethoxy)phenyl]carbamoyl]benzamide

C17H9ClF5N5O4 — CID 135839376

IUPAC2-chloro-4,5-difluoro-N-[[4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2-(trifluoromethoxy)phenyl]carbamoyl]benzamide
SMILESO=C(NC(=O)c1cc(F)c(F)cc1Cl)Nc1ccc(-c2n[nH]c(=O)[nH]2)cc1OC(F)(F)F
InChIInChI=1S/C17H9ClF5N5O4/c18-8-5-10(20)9(19)4-7(8)14(29)26-15(30)24-11-2-1-6(13-25-16(31)28-27-13)3-12(11)32-17(21,22)23/h1-5H,(H2,24,26,29,30)(H2,25,27,28,31)
InChIKeyMISKCEOPHFGNMO-UHFFFAOYSA-N
MW477.73 g/mol
LogP3.56
Rot. Bonds4

About 2-chloro-4,5-difluoro-N-[[4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2-(trifluoromethoxy)phenyl]carbamoyl]benzamide

2-chloro-4,5-difluoro-N-[[4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2-(trifluoromethoxy)phenyl]carbamoyl]benzamide (PubChem CID 135839376) has the molecular formula C17H9ClF5N5O4 and a molecular weight of 477.73 g/mol. Its IUPAC name is 2-chloro-4,5-difluoro-N-[[4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2-(trifluoromethoxy)phenyl]carbamoyl]benzamide.

Molecular Properties

Compound Name2-chloro-4,5-difluoro-N-[[4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2-(trifluoromethoxy)phenyl]carbamoyl]benzamide
PubChem CID135839376
Molecular FormulaC17H9ClF5N5O4
Molecular Weight477.73 g/mol
Exact Mass477.03
IUPAC Name2-chloro-4,5-difluoro-N-[[4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2-(trifluoromethoxy)phenyl]carbamoyl]benzamide
SMILESO=C(NC(=O)c1cc(F)c(F)cc1Cl)Nc1ccc(-c2n[nH]c(=O)[nH]2)cc1OC(F)(F)F
InChIInChI=1S/C17H9ClF5N5O4/c18-8-5-10(20)9(19)4-7(8)14(29)26-15(30)24-11-2-1-6(13-25-16(31)28-27-13)3-12(11)32-17(21,22)23/h1-5H,(H2,24,26,29,30)(H2,25,27,28,31)
InChIKeyMISKCEOPHFGNMO-UHFFFAOYSA-N
XLogP3.56
TPSA128.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.73
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,5-difluoro-N-[[4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2-(trifluoromethoxy)phenyl]carbamoyl]benzamide?
The IUPAC name of 2-chloro-4,5-difluoro-N-[[4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2-(trifluoromethoxy)phenyl]carbamoyl]benzamide (CID 135839376) is 2-chloro-4,5-difluoro-N-[[4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2-(trifluoromethoxy)phenyl]carbamoyl]benzamide.
What is the SMILES notation for 2-chloro-4,5-difluoro-N-[[4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2-(trifluoromethoxy)phenyl]carbamoyl]benzamide?
The canonical SMILES for 2-chloro-4,5-difluoro-N-[[4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2-(trifluoromethoxy)phenyl]carbamoyl]benzamide is O=C(NC(=O)c1cc(F)c(F)cc1Cl)Nc1ccc(-c2n[nH]c(=O)[nH]2)cc1OC(F)(F)F.
What is the InChIKey of 2-chloro-4,5-difluoro-N-[[4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2-(trifluoromethoxy)phenyl]carbamoyl]benzamide?
The InChIKey is MISKCEOPHFGNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClF5N5O4/c18-8-5-10(20)9(19)4-7(8)14(29)26-15(30)24-11-2-1-6(13-25-16(31)28-27-13)3-12(11)32-17(21,22)23/h1-5H,(H2,24,26,29,30)(H2,25,27,28,31).
What are the key properties of 2-chloro-4,5-difluoro-N-[[4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2-(trifluoromethoxy)phenyl]carbamoyl]benzamide?
2-chloro-4,5-difluoro-N-[[4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2-(trifluoromethoxy)phenyl]carbamoyl]benzamide has a molecular weight of 477.73 g/mol, XLogP of 3.56, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,5-difluoro-N-[[4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2-(trifluoromethoxy)phenyl]carbamoyl]benzamide is sourced from PubChem (CID 135839376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).