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

C19H16ClF5N4O3 — CID 78321124

IUPACN-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3-chloro-5-methoxypyridine-2-carboxamide
SMILESCOc1cnc(C(=O)Nc2ccc(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=N3)c2)c(Cl)c1
InChIInChI=1S/C19H16ClF5N4O3/c1-31-10-5-12(20)15(27-7-10)16(30)28-9-2-3-13(22)11(4-9)18(8-21)6-14(19(23,24)25)32-17(26)29-18/h2-5,7,14H,6,8H2,1H3,(H2,26,29)(H,28,30)/t14-,18+/m0/s1
InChIKeyDDSHXFILKTVOHT-KBXCAEBGSA-N
MW478.81 g/mol
LogP3.97
Rot. Bonds5

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

N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3-chloro-5-methoxypyridine-2-carboxamide (PubChem CID 78321124) has the molecular formula C19H16ClF5N4O3 and a molecular weight of 478.81 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]-3-chloro-5-methoxypyridine-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]-3-chloro-5-methoxypyridine-2-carboxamide
PubChem CID78321124
Molecular FormulaC19H16ClF5N4O3
Molecular Weight478.81 g/mol
Exact Mass478.08
IUPAC NameN-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3-chloro-5-methoxypyridine-2-carboxamide
SMILESCOc1cnc(C(=O)Nc2ccc(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=N3)c2)c(Cl)c1
InChIInChI=1S/C19H16ClF5N4O3/c1-31-10-5-12(20)15(27-7-10)16(30)28-9-2-3-13(22)11(4-9)18(8-21)6-14(19(23,24)25)32-17(26)29-18/h2-5,7,14H,6,8H2,1H3,(H2,26,29)(H,28,30)/t14-,18+/m0/s1
InChIKeyDDSHXFILKTVOHT-KBXCAEBGSA-N
XLogP3.97
TPSA98.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.81
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3-chloro-5-methoxypyridine-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]-3-chloro-5-methoxypyridine-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]-3-chloro-5-methoxypyridine-2-carboxamide (CID 78321124) is N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3-chloro-5-methoxypyridine-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]-3-chloro-5-methoxypyridine-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]-3-chloro-5-methoxypyridine-2-carboxamide is COc1cnc(C(=O)Nc2ccc(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=N3)c2)c(Cl)c1.
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]-3-chloro-5-methoxypyridine-2-carboxamide?
The InChIKey is DDSHXFILKTVOHT-KBXCAEBGSA-N. The full InChI is InChI=1S/C19H16ClF5N4O3/c1-31-10-5-12(20)15(27-7-10)16(30)28-9-2-3-13(22)11(4-9)18(8-21)6-14(19(23,24)25)32-17(26)29-18/h2-5,7,14H,6,8H2,1H3,(H2,26,29)(H,28,30)/t14-,18+/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]-3-chloro-5-methoxypyridine-2-carboxamide?
N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3-chloro-5-methoxypyridine-2-carboxamide has a molecular weight of 478.81 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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]-3-chloro-5-methoxypyridine-2-carboxamide is sourced from PubChem (CID 78321124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).