N-[3-[5-amino-3-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-5-chloropyridine-2-carboxamide

C17H14ClF3N4O2 — CID 58118813

IUPACN-[3-[5-amino-3-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-5-chloropyridine-2-carboxamide
SMILESNC1=NC(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)(C(F)(F)F)COC1
InChIInChI=1S/C17H14ClF3N4O2/c18-11-4-5-13(23-7-11)15(26)24-12-3-1-2-10(6-12)16(17(19,20)21)9-27-8-14(22)25-16/h1-7H,8-9H2,(H2,22,25)(H,24,26)
InChIKeyKBYCQYPXPIXAHW-UHFFFAOYSA-N
MW398.77 g/mol
LogP3.13
Rot. Bonds3

About N-[3-[5-amino-3-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-5-chloropyridine-2-carboxamide

N-[3-[5-amino-3-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-5-chloropyridine-2-carboxamide (PubChem CID 58118813) has the molecular formula C17H14ClF3N4O2 and a molecular weight of 398.77 g/mol. Its IUPAC name is N-[3-[5-amino-3-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-5-chloropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[5-amino-3-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-5-chloropyridine-2-carboxamide
PubChem CID58118813
Molecular FormulaC17H14ClF3N4O2
Molecular Weight398.77 g/mol
Exact Mass398.08
IUPAC NameN-[3-[5-amino-3-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-5-chloropyridine-2-carboxamide
SMILESNC1=NC(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)(C(F)(F)F)COC1
InChIInChI=1S/C17H14ClF3N4O2/c18-11-4-5-13(23-7-11)15(26)24-12-3-1-2-10(6-12)16(17(19,20)21)9-27-8-14(22)25-16/h1-7H,8-9H2,(H2,22,25)(H,24,26)
InChIKeyKBYCQYPXPIXAHW-UHFFFAOYSA-N
XLogP3.13
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.77
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-amino-3-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-5-chloropyridine-2-carboxamide?
The IUPAC name of N-[3-[5-amino-3-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-5-chloropyridine-2-carboxamide (CID 58118813) is N-[3-[5-amino-3-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-5-chloropyridine-2-carboxamide.
What is the SMILES notation for N-[3-[5-amino-3-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-5-chloropyridine-2-carboxamide?
The canonical SMILES for N-[3-[5-amino-3-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-5-chloropyridine-2-carboxamide is NC1=NC(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)(C(F)(F)F)COC1.
What is the InChIKey of N-[3-[5-amino-3-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-5-chloropyridine-2-carboxamide?
The InChIKey is KBYCQYPXPIXAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N4O2/c18-11-4-5-13(23-7-11)15(26)24-12-3-1-2-10(6-12)16(17(19,20)21)9-27-8-14(22)25-16/h1-7H,8-9H2,(H2,22,25)(H,24,26).
What are the key properties of N-[3-[5-amino-3-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-5-chloropyridine-2-carboxamide?
N-[3-[5-amino-3-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-5-chloropyridine-2-carboxamide has a molecular weight of 398.77 g/mol, XLogP of 3.13, 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-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-5-chloropyridine-2-carboxamide is sourced from PubChem (CID 58118813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).