3-[3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide

C27H25F3N2O3 — CID 66857079

IUPAC3-[3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CCC(CCC(N)=O)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C27H25F3N2O3/c1-17(18-2-4-19(5-3-18)23-11-10-22(29)16-24(23)30)32-15-14-27(35-26(32)34,13-12-25(31)33)20-6-8-21(28)9-7-20/h2-11,16-17H,12-15H2,1H3,(H2,31,33)/t17-,27?/m0/s1
InChIKeyCJDCHYFYWWTCPZ-OIGLVOGNSA-N
MW482.50 g/mol
LogP5.84
Rot. Bonds7

About 3-[3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide

3-[3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide (PubChem CID 66857079) has the molecular formula C27H25F3N2O3 and a molecular weight of 482.50 g/mol. Its IUPAC name is 3-[3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide.

Molecular Properties

Compound Name3-[3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide
PubChem CID66857079
Molecular FormulaC27H25F3N2O3
Molecular Weight482.50 g/mol
Exact Mass482.18
IUPAC Name3-[3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CCC(CCC(N)=O)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C27H25F3N2O3/c1-17(18-2-4-19(5-3-18)23-11-10-22(29)16-24(23)30)32-15-14-27(35-26(32)34,13-12-25(31)33)20-6-8-21(28)9-7-20/h2-11,16-17H,12-15H2,1H3,(H2,31,33)/t17-,27?/m0/s1
InChIKeyCJDCHYFYWWTCPZ-OIGLVOGNSA-N
XLogP5.84
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.50
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide?
The IUPAC name of 3-[3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide (CID 66857079) is 3-[3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide.
What is the SMILES notation for 3-[3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide?
The canonical SMILES for 3-[3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide is C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CCC(CCC(N)=O)(c2ccc(F)cc2)OC1=O.
What is the InChIKey of 3-[3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide?
The InChIKey is CJDCHYFYWWTCPZ-OIGLVOGNSA-N. The full InChI is InChI=1S/C27H25F3N2O3/c1-17(18-2-4-19(5-3-18)23-11-10-22(29)16-24(23)30)32-15-14-27(35-26(32)34,13-12-25(31)33)20-6-8-21(28)9-7-20/h2-11,16-17H,12-15H2,1H3,(H2,31,33)/t17-,27?/m0/s1.
What are the key properties of 3-[3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide?
3-[3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide has a molecular weight of 482.50 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide is sourced from PubChem (CID 66857079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).