N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide;hydrochloride

C18H17Cl2F3N4O2 — CID 140595592

IUPACN-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide;hydrochloride
SMILESCC1(c2cccc(NC(=O)c3ncc(C(F)(F)F)cc3Cl)c2)COCC(N)=N1.Cl
InChIInChI=1S/C18H16ClF3N4O2.ClH/c1-17(9-28-8-14(23)26-17)10-3-2-4-12(5-10)25-16(27)15-13(19)6-11(7-24-15)18(20,21)22;/h2-7H,8-9H2,1H3,(H2,23,26)(H,25,27);1H
InChIKeyVIKSLTJTJJJPEJ-UHFFFAOYSA-N
MW449.26 g/mol
LogP4.03
Rot. Bonds3

About N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide;hydrochloride

N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide;hydrochloride (PubChem CID 140595592) has the molecular formula C18H17Cl2F3N4O2 and a molecular weight of 449.26 g/mol. Its IUPAC name is N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide;hydrochloride
PubChem CID140595592
Molecular FormulaC18H17Cl2F3N4O2
Molecular Weight449.26 g/mol
Exact Mass448.07
IUPAC NameN-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide;hydrochloride
SMILESCC1(c2cccc(NC(=O)c3ncc(C(F)(F)F)cc3Cl)c2)COCC(N)=N1.Cl
InChIInChI=1S/C18H16ClF3N4O2.ClH/c1-17(9-28-8-14(23)26-17)10-3-2-4-12(5-10)25-16(27)15-13(19)6-11(7-24-15)18(20,21)22;/h2-7H,8-9H2,1H3,(H2,23,26)(H,25,27);1H
InChIKeyVIKSLTJTJJJPEJ-UHFFFAOYSA-N
XLogP4.03
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.26
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide
CID 54576280
N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-3,5-difluoropyridine-2-carboxamide
CID 50991953
N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-5-chloropyridine-2-carboxamide
CID 50991585
N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-5-bromopyridine-2-carboxamide;hydrochloride
CID 66665851
N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-5-methylpyridine-2-carboxamide
CID 50914251
N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrazine-2-carboxamide;hydrochloride
CID 140595575
N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)phenyl]-3-fluoro-5-(trifluoromethyl)pyridine-2-carboxamide
CID 70234798
N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide
CID 54577144
N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-5-methylpyrazine-2-carboxamide;hydrochloride
CID 140595606
N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide;formic acid
CID 54577143
N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-5-bromo-3-methylpyridine-2-carboxamide
CID 50914977
(5R)-5-(3-aminophenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-amine
CID 57495971

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide;hydrochloride?
The IUPAC name of N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide;hydrochloride (CID 140595592) is N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide;hydrochloride?
The canonical SMILES for N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide;hydrochloride is CC1(c2cccc(NC(=O)c3ncc(C(F)(F)F)cc3Cl)c2)COCC(N)=N1.Cl.
What is the InChIKey of N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide;hydrochloride?
The InChIKey is VIKSLTJTJJJPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N4O2.ClH/c1-17(9-28-8-14(23)26-17)10-3-2-4-12(5-10)25-16(27)15-13(19)6-11(7-24-15)18(20,21)22;/h2-7H,8-9H2,1H3,(H2,23,26)(H,25,27);1H.
What are the key properties of N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide;hydrochloride?
N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide;hydrochloride has a molecular weight of 449.26 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide;hydrochloride is sourced from PubChem (CID 140595592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).