N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

C16H17F4N3O2 — CID 50991030

IUPACN-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCC1(c2cc(NC(=O)C3(C(F)(F)F)CC3)ccc2F)COCC(N)=N1
InChIInChI=1S/C16H17F4N3O2/c1-14(8-25-7-12(21)23-14)10-6-9(2-3-11(10)17)22-13(24)15(4-5-15)16(18,19)20/h2-3,6H,4-5,7-8H2,1H3,(H2,21,23)(H,22,24)
InChIKeyWZWZMZUOSNDCQD-UHFFFAOYSA-N
MW359.32 g/mol
LogP2.71
Rot. Bonds3

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

N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 50991030) has the molecular formula C16H17F4N3O2 and a molecular weight of 359.32 g/mol. Its IUPAC name is N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
PubChem CID50991030
Molecular FormulaC16H17F4N3O2
Molecular Weight359.32 g/mol
Exact Mass359.13
IUPAC NameN-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCC1(c2cc(NC(=O)C3(C(F)(F)F)CC3)ccc2F)COCC(N)=N1
InChIInChI=1S/C16H17F4N3O2/c1-14(8-25-7-12(21)23-14)10-6-9(2-3-11(10)17)22-13(24)15(4-5-15)16(18,19)20/h2-3,6H,4-5,7-8H2,1H3,(H2,21,23)(H,22,24)
InChIKeyWZWZMZUOSNDCQD-UHFFFAOYSA-N
XLogP2.71
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.32
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (CID 50991030) is N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is CC1(c2cc(NC(=O)C3(C(F)(F)F)CC3)ccc2F)COCC(N)=N1.
What is the InChIKey of N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The InChIKey is WZWZMZUOSNDCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F4N3O2/c1-14(8-25-7-12(21)23-14)10-6-9(2-3-11(10)17)22-13(24)15(4-5-15)16(18,19)20/h2-3,6H,4-5,7-8H2,1H3,(H2,21,23)(H,22,24).
What are the key properties of N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 359.32 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 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)-4-fluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 50991030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).