N-[[4-fluoro-3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1-methyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide

C21H20F4N4O2 — CID 69086623

IUPACN-[[4-fluoro-3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1-methyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide
SMILESCC(C)N(Cc1ccc(F)c(-c2ccc(OC(F)(F)F)cc2)c1)C(=O)c1ncn(C)n1
InChIInChI=1S/C21H20F4N4O2/c1-13(2)29(20(30)19-26-12-28(3)27-19)11-14-4-9-18(22)17(10-14)15-5-7-16(8-6-15)31-21(23,24)25/h4-10,12-13H,11H2,1-3H3
InChIKeyQOAGYHNHRJIOFH-UHFFFAOYSA-N
MW436.41 g/mol
LogP4.57
Rot. Bonds6

About N-[[4-fluoro-3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1-methyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide

N-[[4-fluoro-3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1-methyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide (PubChem CID 69086623) has the molecular formula C21H20F4N4O2 and a molecular weight of 436.41 g/mol. Its IUPAC name is N-[[4-fluoro-3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1-methyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[[4-fluoro-3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1-methyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide
PubChem CID69086623
Molecular FormulaC21H20F4N4O2
Molecular Weight436.41 g/mol
Exact Mass436.15
IUPAC NameN-[[4-fluoro-3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1-methyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide
SMILESCC(C)N(Cc1ccc(F)c(-c2ccc(OC(F)(F)F)cc2)c1)C(=O)c1ncn(C)n1
InChIInChI=1S/C21H20F4N4O2/c1-13(2)29(20(30)19-26-12-28(3)27-19)11-14-4-9-18(22)17(10-14)15-5-7-16(8-6-15)31-21(23,24)25/h4-10,12-13H,11H2,1-3H3
InChIKeyQOAGYHNHRJIOFH-UHFFFAOYSA-N
XLogP4.57
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1-methyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[[4-fluoro-3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1-methyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide (CID 69086623) is N-[[4-fluoro-3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1-methyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[[4-fluoro-3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1-methyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[[4-fluoro-3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1-methyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide is CC(C)N(Cc1ccc(F)c(-c2ccc(OC(F)(F)F)cc2)c1)C(=O)c1ncn(C)n1.
What is the InChIKey of N-[[4-fluoro-3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1-methyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide?
The InChIKey is QOAGYHNHRJIOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N4O2/c1-13(2)29(20(30)19-26-12-28(3)27-19)11-14-4-9-18(22)17(10-14)15-5-7-16(8-6-15)31-21(23,24)25/h4-10,12-13H,11H2,1-3H3.
What are the key properties of N-[[4-fluoro-3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1-methyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide?
N-[[4-fluoro-3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1-methyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide has a molecular weight of 436.41 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1-methyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 69086623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).