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

C18H14ClF5N4O2 — CID 71667462

IUPACN-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
SMILESNC1=N[C@](CF)(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)C[C@@H](C(F)(F)F)O1
InChIInChI=1S/C18H14ClF5N4O2/c19-9-1-4-13(26-7-9)15(29)27-10-2-3-12(21)11(5-10)17(8-20)6-14(18(22,23)24)30-16(25)28-17/h1-5,7,14H,6,8H2,(H2,25,28)(H,27,29)/t14-,17+/m0/s1
InChIKeyIDHAZTOESFWNSY-WMLDXEAASA-N
MW448.78 g/mol
LogP3.96
Rot. Bonds4

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

N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide (PubChem CID 71667462) has the molecular formula C18H14ClF5N4O2 and a molecular weight of 448.78 g/mol. Its IUPAC name is N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
PubChem CID71667462
Molecular FormulaC18H14ClF5N4O2
Molecular Weight448.78 g/mol
Exact Mass448.07
IUPAC NameN-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
SMILESNC1=N[C@](CF)(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)C[C@@H](C(F)(F)F)O1
InChIInChI=1S/C18H14ClF5N4O2/c19-9-1-4-13(26-7-9)15(29)27-10-2-3-12(21)11(5-10)17(8-20)6-14(18(22,23)24)30-16(25)28-17/h1-5,7,14H,6,8H2,(H2,25,28)(H,27,29)/t14-,17+/m0/s1
InChIKeyIDHAZTOESFWNSY-WMLDXEAASA-N
XLogP3.96
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.78
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
The IUPAC name of N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide (CID 71667462) is N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
The canonical SMILES for N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide is NC1=N[C@](CF)(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)C[C@@H](C(F)(F)F)O1.
What is the InChIKey of N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
The InChIKey is IDHAZTOESFWNSY-WMLDXEAASA-N. The full InChI is InChI=1S/C18H14ClF5N4O2/c19-9-1-4-13(26-7-9)15(29)27-10-2-3-12(21)11(5-10)17(8-20)6-14(18(22,23)24)30-16(25)28-17/h1-5,7,14H,6,8H2,(H2,25,28)(H,27,29)/t14-,17+/m0/s1.
What are the key properties of N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide has a molecular weight of 448.78 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide is sourced from PubChem (CID 71667462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).