N-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-[2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanamine

C17H16F5N5O — CID 155950141

IUPACN-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-[2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanamine
SMILESCN(Cc1coc(-c2cccc(C(F)(F)F)c2)n1)Cc1ncnn1CC(F)F
InChIInChI=1S/C17H16F5N5O/c1-26(8-15-23-10-24-27(15)7-14(18)19)6-13-9-28-16(25-13)11-3-2-4-12(5-11)17(20,21)22/h2-5,9-10,14H,6-8H2,1H3
InChIKeyDKVJDRVWMSETES-UHFFFAOYSA-N
MW401.34 g/mol
LogP3.85
Rot. Bonds7

About N-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-[2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanamine

N-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-[2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanamine (PubChem CID 155950141) has the molecular formula C17H16F5N5O and a molecular weight of 401.34 g/mol. Its IUPAC name is N-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-[2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanamine.

Molecular Properties

Compound NameN-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-[2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanamine
PubChem CID155950141
Molecular FormulaC17H16F5N5O
Molecular Weight401.34 g/mol
Exact Mass401.13
IUPAC NameN-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-[2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanamine
SMILESCN(Cc1coc(-c2cccc(C(F)(F)F)c2)n1)Cc1ncnn1CC(F)F
InChIInChI=1S/C17H16F5N5O/c1-26(8-15-23-10-24-27(15)7-14(18)19)6-13-9-28-16(25-13)11-3-2-4-12(5-11)17(20,21)22/h2-5,9-10,14H,6-8H2,1H3
InChIKeyDKVJDRVWMSETES-UHFFFAOYSA-N
XLogP3.85
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.34
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-[2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanamine?
The IUPAC name of N-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-[2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanamine (CID 155950141) is N-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-[2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanamine.
What is the SMILES notation for N-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-[2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanamine?
The canonical SMILES for N-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-[2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanamine is CN(Cc1coc(-c2cccc(C(F)(F)F)c2)n1)Cc1ncnn1CC(F)F.
What is the InChIKey of N-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-[2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanamine?
The InChIKey is DKVJDRVWMSETES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F5N5O/c1-26(8-15-23-10-24-27(15)7-14(18)19)6-13-9-28-16(25-13)11-3-2-4-12(5-11)17(20,21)22/h2-5,9-10,14H,6-8H2,1H3.
What are the key properties of N-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-[2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanamine?
N-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-[2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanamine has a molecular weight of 401.34 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-[2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanamine is sourced from PubChem (CID 155950141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).