4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]bicyclo[2.2.2]octane-1-carboxamide

C19H21F3N4O — CID 20755040

IUPAC4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]bicyclo[2.2.2]octane-1-carboxamide
SMILESCn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(C(N)=O)(CC1)CC2
InChIInChI=1S/C19H21F3N4O/c1-26-14(12-4-2-3-5-13(12)19(20,21)22)24-25-16(26)18-9-6-17(7-10-18,8-11-18)15(23)27/h2-5H,6-11H2,1H3,(H2,23,27)
InChIKeyQOLOIYQDEIOHKA-UHFFFAOYSA-N
MW378.40 g/mol
LogP3.58
Rot. Bonds3

About 4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]bicyclo[2.2.2]octane-1-carboxamide

4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 20755040) has the molecular formula C19H21F3N4O and a molecular weight of 378.40 g/mol. Its IUPAC name is 4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound Name4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]bicyclo[2.2.2]octane-1-carboxamide
PubChem CID20755040
Molecular FormulaC19H21F3N4O
Molecular Weight378.40 g/mol
Exact Mass378.17
IUPAC Name4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]bicyclo[2.2.2]octane-1-carboxamide
SMILESCn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(C(N)=O)(CC1)CC2
InChIInChI=1S/C19H21F3N4O/c1-26-14(12-4-2-3-5-13(12)19(20,21)22)24-25-16(26)18-9-6-17(7-10-18,8-11-18)15(23)27/h2-5H,6-11H2,1H3,(H2,23,27)
InChIKeyQOLOIYQDEIOHKA-UHFFFAOYSA-N
XLogP3.58
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]bicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of 4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]bicyclo[2.2.2]octane-1-carboxamide (CID 20755040) is 4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]bicyclo[2.2.2]octane-1-carboxamide.
What is the SMILES notation for 4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]bicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for 4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]bicyclo[2.2.2]octane-1-carboxamide is Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(C(N)=O)(CC1)CC2.
What is the InChIKey of 4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]bicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is QOLOIYQDEIOHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O/c1-26-14(12-4-2-3-5-13(12)19(20,21)22)24-25-16(26)18-9-6-17(7-10-18,8-11-18)15(23)27/h2-5H,6-11H2,1H3,(H2,23,27).
What are the key properties of 4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]bicyclo[2.2.2]octane-1-carboxamide?
4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 378.40 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 20755040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).