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

C22H22F4N2O3 — CID 58109685

IUPAC3-[(6R)-6-(4-fluorophenyl)-2-oxo-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazinan-6-yl]propanamide
SMILESC[C@@H](c1ccc(C(F)(F)F)cc1)N1CC[C@](CCC(N)=O)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C22H22F4N2O3/c1-14(15-2-4-17(5-3-15)22(24,25)26)28-13-12-21(31-20(28)30,11-10-19(27)29)16-6-8-18(23)9-7-16/h2-9,14H,10-13H2,1H3,(H2,27,29)/t14-,21+/m0/s1
InChIKeyKJWIEMGIWYUATF-LHSJRXKWSA-N
MW438.42 g/mol
LogP4.91
Rot. Bonds6

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

3-[(6R)-6-(4-fluorophenyl)-2-oxo-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazinan-6-yl]propanamide (PubChem CID 58109685) has the molecular formula C22H22F4N2O3 and a molecular weight of 438.42 g/mol. Its IUPAC name is 3-[(6R)-6-(4-fluorophenyl)-2-oxo-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazinan-6-yl]propanamide.

Molecular Properties

Compound Name3-[(6R)-6-(4-fluorophenyl)-2-oxo-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazinan-6-yl]propanamide
PubChem CID58109685
Molecular FormulaC22H22F4N2O3
Molecular Weight438.42 g/mol
Exact Mass438.16
IUPAC Name3-[(6R)-6-(4-fluorophenyl)-2-oxo-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazinan-6-yl]propanamide
SMILESC[C@@H](c1ccc(C(F)(F)F)cc1)N1CC[C@](CCC(N)=O)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C22H22F4N2O3/c1-14(15-2-4-17(5-3-15)22(24,25)26)28-13-12-21(31-20(28)30,11-10-19(27)29)16-6-8-18(23)9-7-16/h2-9,14H,10-13H2,1H3,(H2,27,29)/t14-,21+/m0/s1
InChIKeyKJWIEMGIWYUATF-LHSJRXKWSA-N
XLogP4.91
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(6R)-6-(4-fluorophenyl)-2-oxo-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazinan-6-yl]propanamide?
The IUPAC name of 3-[(6R)-6-(4-fluorophenyl)-2-oxo-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazinan-6-yl]propanamide (CID 58109685) is 3-[(6R)-6-(4-fluorophenyl)-2-oxo-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazinan-6-yl]propanamide.
What is the SMILES notation for 3-[(6R)-6-(4-fluorophenyl)-2-oxo-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazinan-6-yl]propanamide?
The canonical SMILES for 3-[(6R)-6-(4-fluorophenyl)-2-oxo-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazinan-6-yl]propanamide is C[C@@H](c1ccc(C(F)(F)F)cc1)N1CC[C@](CCC(N)=O)(c2ccc(F)cc2)OC1=O.
What is the InChIKey of 3-[(6R)-6-(4-fluorophenyl)-2-oxo-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazinan-6-yl]propanamide?
The InChIKey is KJWIEMGIWYUATF-LHSJRXKWSA-N. The full InChI is InChI=1S/C22H22F4N2O3/c1-14(15-2-4-17(5-3-15)22(24,25)26)28-13-12-21(31-20(28)30,11-10-19(27)29)16-6-8-18(23)9-7-16/h2-9,14H,10-13H2,1H3,(H2,27,29)/t14-,21+/m0/s1.
What are the key properties of 3-[(6R)-6-(4-fluorophenyl)-2-oxo-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazinan-6-yl]propanamide?
3-[(6R)-6-(4-fluorophenyl)-2-oxo-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazinan-6-yl]propanamide has a molecular weight of 438.42 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6R)-6-(4-fluorophenyl)-2-oxo-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazinan-6-yl]propanamide is sourced from PubChem (CID 58109685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).