(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]ethyl]-1,3-oxazinan-2-one

C27H26F4N2O3 — CID 58109515

IUPAC(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]ethyl]-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccc(C(F)(F)F)cn2)cc1)N1CC[C@](CCCO)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C27H26F4N2O3/c1-18(19-3-5-20(6-4-19)24-12-9-22(17-32-24)27(29,30)31)33-15-14-26(13-2-16-34,36-25(33)35)21-7-10-23(28)11-8-21/h3-12,17-18,34H,2,13-16H2,1H3/t18-,26+/m0/s1
InChIKeyFDLPWDNQTXBIKN-HFJWLAOPSA-N
MW502.51 g/mol
LogP6.48
Rot. Bonds7

About (6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]ethyl]-1,3-oxazinan-2-one

(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]ethyl]-1,3-oxazinan-2-one (PubChem CID 58109515) has the molecular formula C27H26F4N2O3 and a molecular weight of 502.51 g/mol. Its IUPAC name is (6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]ethyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]ethyl]-1,3-oxazinan-2-one
PubChem CID58109515
Molecular FormulaC27H26F4N2O3
Molecular Weight502.51 g/mol
Exact Mass502.19
IUPAC Name(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]ethyl]-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccc(C(F)(F)F)cn2)cc1)N1CC[C@](CCCO)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C27H26F4N2O3/c1-18(19-3-5-20(6-4-19)24-12-9-22(17-32-24)27(29,30)31)33-15-14-26(13-2-16-34,36-25(33)35)21-7-10-23(28)11-8-21/h3-12,17-18,34H,2,13-16H2,1H3/t18-,26+/m0/s1
InChIKeyFDLPWDNQTXBIKN-HFJWLAOPSA-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 (6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]ethyl]-1,3-oxazinan-2-one?
The IUPAC name of (6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]ethyl]-1,3-oxazinan-2-one (CID 58109515) is (6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]ethyl]-1,3-oxazinan-2-one.
What is the SMILES notation for (6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]ethyl]-1,3-oxazinan-2-one?
The canonical SMILES for (6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]ethyl]-1,3-oxazinan-2-one is C[C@@H](c1ccc(-c2ccc(C(F)(F)F)cn2)cc1)N1CC[C@](CCCO)(c2ccc(F)cc2)OC1=O.
What is the InChIKey of (6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]ethyl]-1,3-oxazinan-2-one?
The InChIKey is FDLPWDNQTXBIKN-HFJWLAOPSA-N. The full InChI is InChI=1S/C27H26F4N2O3/c1-18(19-3-5-20(6-4-19)24-12-9-22(17-32-24)27(29,30)31)33-15-14-26(13-2-16-34,36-25(33)35)21-7-10-23(28)11-8-21/h3-12,17-18,34H,2,13-16H2,1H3/t18-,26+/m0/s1.
What are the key properties of (6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]ethyl]-1,3-oxazinan-2-one?
(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-[5-(trifluoromethyl)-2-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 (6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]ethyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 58109515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).