(6R)-3-[(1S)-1-[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one

C26H26F3N3O2 — CID 58485363

IUPAC(6R)-3-[(1S)-1-[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
SMILESC=CC[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(-n3ccc(C(C)(F)F)n3)cc2)C(=O)O1
InChIInChI=1S/C26H26F3N3O2/c1-4-14-26(20-7-9-21(27)10-8-20)15-17-31(24(33)34-26)18(2)19-5-11-22(12-6-19)32-16-13-23(30-32)25(3,28)29/h4-13,16,18H,1,14-15,17H2,2-3H3/t18-,26+/m0/s1
InChIKeyJOVUNCSERYJEBI-HFJWLAOPSA-N
MW469.51 g/mol
LogP6.50
Rot. Bonds7

About (6R)-3-[(1S)-1-[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one

(6R)-3-[(1S)-1-[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one (PubChem CID 58485363) has the molecular formula C26H26F3N3O2 and a molecular weight of 469.51 g/mol. Its IUPAC name is (6R)-3-[(1S)-1-[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6R)-3-[(1S)-1-[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
PubChem CID58485363
Molecular FormulaC26H26F3N3O2
Molecular Weight469.51 g/mol
Exact Mass469.20
IUPAC Name(6R)-3-[(1S)-1-[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
SMILESC=CC[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(-n3ccc(C(C)(F)F)n3)cc2)C(=O)O1
InChIInChI=1S/C26H26F3N3O2/c1-4-14-26(20-7-9-21(27)10-8-20)15-17-31(24(33)34-26)18(2)19-5-11-22(12-6-19)32-16-13-23(30-32)25(3,28)29/h4-13,16,18H,1,14-15,17H2,2-3H3/t18-,26+/m0/s1
InChIKeyJOVUNCSERYJEBI-HFJWLAOPSA-N
XLogP6.50
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.51
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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1'-[(3-ethyl-1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 44561372
1'-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 44561373
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CID 50905737
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(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-ethyl-1-phenylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 25010235

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[(1S)-1-[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one?
The IUPAC name of (6R)-3-[(1S)-1-[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one (CID 58485363) is (6R)-3-[(1S)-1-[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one.
What is the SMILES notation for (6R)-3-[(1S)-1-[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one?
The canonical SMILES for (6R)-3-[(1S)-1-[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one is C=CC[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(-n3ccc(C(C)(F)F)n3)cc2)C(=O)O1.
What is the InChIKey of (6R)-3-[(1S)-1-[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one?
The InChIKey is JOVUNCSERYJEBI-HFJWLAOPSA-N. The full InChI is InChI=1S/C26H26F3N3O2/c1-4-14-26(20-7-9-21(27)10-8-20)15-17-31(24(33)34-26)18(2)19-5-11-22(12-6-19)32-16-13-23(30-32)25(3,28)29/h4-13,16,18H,1,14-15,17H2,2-3H3/t18-,26+/m0/s1.
What are the key properties of (6R)-3-[(1S)-1-[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one?
(6R)-3-[(1S)-1-[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one has a molecular weight of 469.51 g/mol, XLogP of 6.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[(1S)-1-[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one is sourced from PubChem (CID 58485363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).