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

C51H57F4N3O7 — CID 87551493

IUPAC6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1,3-oxazinan-2-one;3-[1-[4-(2-hydroxypropan-2-yl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one
SMILESCC(c1ccc(-c2ccc(C(F)(F)F)nc2)cc1)N1CCC(CCCO)(c2ccc(F)cc2)OC1=O.CC(c1ccc(C(C)(C)O)cc1)N1CCC(CCCO)(c2ccccc2)OC1=O
InChIInChI=1S/C27H26F4N2O3.C24H31NO4/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;1-18(19-10-12-20(13-11-19)23(2,3)28)25-16-15-24(14-7-17-26,29-22(25)27)21-8-5-4-6-9-21/h3-12,17-18,34H,2,13-16H2,1H3;4-6,8-13,18,26,28H,7,14-17H2,1-3H3
InChIKeyOXAXRADQZTVMKK-UHFFFAOYSA-N
MW900.02 g/mol
LogP10.96
Rot. Bonds14

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

6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1,3-oxazinan-2-one;3-[1-[4-(2-hydroxypropan-2-yl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one (PubChem CID 87551493) has the molecular formula C51H57F4N3O7 and a molecular weight of 900.02 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1,3-oxazinan-2-one;3-[1-[4-(2-hydroxypropan-2-yl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1,3-oxazinan-2-one;3-[1-[4-(2-hydroxypropan-2-yl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one
PubChem CID87551493
Molecular FormulaC51H57F4N3O7
Molecular Weight900.02 g/mol
Exact Mass899.41
IUPAC Name6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1,3-oxazinan-2-one;3-[1-[4-(2-hydroxypropan-2-yl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one
SMILESCC(c1ccc(-c2ccc(C(F)(F)F)nc2)cc1)N1CCC(CCCO)(c2ccc(F)cc2)OC1=O.CC(c1ccc(C(C)(C)O)cc1)N1CCC(CCCO)(c2ccccc2)OC1=O
InChIInChI=1S/C27H26F4N2O3.C24H31NO4/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;1-18(19-10-12-20(13-11-19)23(2,3)28)25-16-15-24(14-7-17-26,29-22(25)27)21-8-5-4-6-9-21/h3-12,17-18,34H,2,13-16H2,1H3;4-6,8-13,18,26,28H,7,14-17H2,1-3H3
InChIKeyOXAXRADQZTVMKK-UHFFFAOYSA-N
XLogP10.96
TPSA132.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.02
LogP ≤ 510.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1,3-oxazinan-2-one;3-[1-[4-(2-hydroxypropan-2-yl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1,3-oxazinan-2-one;3-[1-[4-(2-hydroxypropan-2-yl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one?
The IUPAC name of 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1,3-oxazinan-2-one;3-[1-[4-(2-hydroxypropan-2-yl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one (CID 87551493) is 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1,3-oxazinan-2-one;3-[1-[4-(2-hydroxypropan-2-yl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one.
What is the SMILES notation for 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1,3-oxazinan-2-one;3-[1-[4-(2-hydroxypropan-2-yl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one?
The canonical SMILES for 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1,3-oxazinan-2-one;3-[1-[4-(2-hydroxypropan-2-yl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one is CC(c1ccc(-c2ccc(C(F)(F)F)nc2)cc1)N1CCC(CCCO)(c2ccc(F)cc2)OC1=O.CC(c1ccc(C(C)(C)O)cc1)N1CCC(CCCO)(c2ccccc2)OC1=O.
What is the InChIKey of 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1,3-oxazinan-2-one;3-[1-[4-(2-hydroxypropan-2-yl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one?
The InChIKey is OXAXRADQZTVMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N2O3.C24H31NO4/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;1-18(19-10-12-20(13-11-19)23(2,3)28)25-16-15-24(14-7-17-26,29-22(25)27)21-8-5-4-6-9-21/h3-12,17-18,34H,2,13-16H2,1H3;4-6,8-13,18,26,28H,7,14-17H2,1-3H3.
What are the key properties of 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1,3-oxazinan-2-one;3-[1-[4-(2-hydroxypropan-2-yl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one?
6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1,3-oxazinan-2-one;3-[1-[4-(2-hydroxypropan-2-yl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 900.02 g/mol, XLogP of 10.96, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1,3-oxazinan-2-one;3-[1-[4-(2-hydroxypropan-2-yl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 87551493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).