6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1,3-oxazinan-2-one

C27H26F4N2O3 — CID 66857890

IUPAC6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccc(C(F)(F)F)nc2)cc1)N1CCC(CCCO)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C27H26F4N2O3/c1-18(19-3-5-20(6-4-19)21-7-12-24(32-17-21)27(29,30)31)33-15-14-26(13-2-16-34,36-25(33)35)22-8-10-23(28)11-9-22/h3-12,17-18,34H,2,13-16H2,1H3/t18-,26?/m0/s1
InChIKeyJXLOKDAJQCYRPQ-MDYZWHIJSA-N
MW502.51 g/mol
LogP6.48
Rot. Bonds7

About 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1,3-oxazinan-2-one

6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1,3-oxazinan-2-one (PubChem CID 66857890) has the molecular formula C27H26F4N2O3 and a molecular weight of 502.51 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1,3-oxazinan-2-one
PubChem CID66857890
Molecular FormulaC27H26F4N2O3
Molecular Weight502.51 g/mol
Exact Mass502.19
IUPAC Name6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccc(C(F)(F)F)nc2)cc1)N1CCC(CCCO)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C27H26F4N2O3/c1-18(19-3-5-20(6-4-19)21-7-12-24(32-17-21)27(29,30)31)33-15-14-26(13-2-16-34,36-25(33)35)22-8-10-23(28)11-9-22/h3-12,17-18,34H,2,13-16H2,1H3/t18-,26?/m0/s1
InChIKeyJXLOKDAJQCYRPQ-MDYZWHIJSA-N
XLogP6.48
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.51
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1,3-oxazinan-2-one?
The IUPAC name of 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1,3-oxazinan-2-one (CID 66857890) is 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1,3-oxazinan-2-one.
What is the SMILES notation for 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1,3-oxazinan-2-one?
The canonical SMILES for 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1,3-oxazinan-2-one is C[C@@H](c1ccc(-c2ccc(C(F)(F)F)nc2)cc1)N1CCC(CCCO)(c2ccc(F)cc2)OC1=O.
What is the InChIKey of 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1,3-oxazinan-2-one?
The InChIKey is JXLOKDAJQCYRPQ-MDYZWHIJSA-N. The full InChI is InChI=1S/C27H26F4N2O3/c1-18(19-3-5-20(6-4-19)21-7-12-24(32-17-21)27(29,30)31)33-15-14-26(13-2-16-34,36-25(33)35)22-8-10-23(28)11-9-22/h3-12,17-18,34H,2,13-16H2,1H3/t18-,26?/m0/s1.
What are the key properties of 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1,3-oxazinan-2-one?
6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1,3-oxazinan-2-one has a molecular weight of 502.51 g/mol, XLogP of 6.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 66857890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).