2-fluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzamide

C20H18F4N4O2 — CID 58243982

IUPAC2-fluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzamide
SMILESCn1c(-c2ccccc2C(F)(F)F)nnc1C(C)(C)Oc1ccc(C(N)=O)c(F)c1
InChIInChI=1S/C20H18F4N4O2/c1-19(2,30-11-8-9-13(16(25)29)15(21)10-11)18-27-26-17(28(18)3)12-6-4-5-7-14(12)20(22,23)24/h4-10H,1-3H3,(H2,25,29)
InChIKeyRRVDSKYAHXCASV-UHFFFAOYSA-N
MW422.38 g/mol
LogP4.05
Rot. Bonds5

About 2-fluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzamide

2-fluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzamide (PubChem CID 58243982) has the molecular formula C20H18F4N4O2 and a molecular weight of 422.38 g/mol. Its IUPAC name is 2-fluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzamide.

Molecular Properties

Compound Name2-fluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzamide
PubChem CID58243982
Molecular FormulaC20H18F4N4O2
Molecular Weight422.38 g/mol
Exact Mass422.14
IUPAC Name2-fluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzamide
SMILESCn1c(-c2ccccc2C(F)(F)F)nnc1C(C)(C)Oc1ccc(C(N)=O)c(F)c1
InChIInChI=1S/C20H18F4N4O2/c1-19(2,30-11-8-9-13(16(25)29)15(21)10-11)18-27-26-17(28(18)3)12-6-4-5-7-14(12)20(22,23)24/h4-10H,1-3H3,(H2,25,29)
InChIKeyRRVDSKYAHXCASV-UHFFFAOYSA-N
XLogP4.05
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.38
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzamide?
The IUPAC name of 2-fluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzamide (CID 58243982) is 2-fluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzamide.
What is the SMILES notation for 2-fluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzamide?
The canonical SMILES for 2-fluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzamide is Cn1c(-c2ccccc2C(F)(F)F)nnc1C(C)(C)Oc1ccc(C(N)=O)c(F)c1.
What is the InChIKey of 2-fluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzamide?
The InChIKey is RRVDSKYAHXCASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N4O2/c1-19(2,30-11-8-9-13(16(25)29)15(21)10-11)18-27-26-17(28(18)3)12-6-4-5-7-14(12)20(22,23)24/h4-10H,1-3H3,(H2,25,29).
What are the key properties of 2-fluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzamide?
2-fluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzamide has a molecular weight of 422.38 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzamide is sourced from PubChem (CID 58243982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).