1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one

C27H27F3N2O2 — CID 68781833

IUPAC1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CCC(CCCO)(c2ccc(F)cc2)NC1=O
InChIInChI=1S/C27H27F3N2O2/c1-18(19-3-5-20(6-4-19)24-12-11-23(29)17-25(24)30)32-15-14-27(13-2-16-33,31-26(32)34)21-7-9-22(28)10-8-21/h3-12,17-18,33H,2,13-16H2,1H3,(H,31,34)/t18-,27?/m0/s1
InChIKeyHHDVTFNGTOKZQI-HSYKDVHTSA-N
MW468.52 g/mol
LogP5.92
Rot. Bonds7

About 1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one

1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one (PubChem CID 68781833) has the molecular formula C27H27F3N2O2 and a molecular weight of 468.52 g/mol. Its IUPAC name is 1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one
PubChem CID68781833
Molecular FormulaC27H27F3N2O2
Molecular Weight468.52 g/mol
Exact Mass468.20
IUPAC Name1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CCC(CCCO)(c2ccc(F)cc2)NC1=O
InChIInChI=1S/C27H27F3N2O2/c1-18(19-3-5-20(6-4-19)24-12-11-23(29)17-25(24)30)32-15-14-27(13-2-16-33,31-26(32)34)21-7-9-22(28)10-8-21/h3-12,17-18,33H,2,13-16H2,1H3,(H,31,34)/t18-,27?/m0/s1
InChIKeyHHDVTFNGTOKZQI-HSYKDVHTSA-N
XLogP5.92
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.52
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one?
The IUPAC name of 1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one (CID 68781833) is 1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one.
What is the SMILES notation for 1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one?
The canonical SMILES for 1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one is C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CCC(CCCO)(c2ccc(F)cc2)NC1=O.
What is the InChIKey of 1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one?
The InChIKey is HHDVTFNGTOKZQI-HSYKDVHTSA-N. The full InChI is InChI=1S/C27H27F3N2O2/c1-18(19-3-5-20(6-4-19)24-12-11-23(29)17-25(24)30)32-15-14-27(13-2-16-33,31-26(32)34)21-7-9-22(28)10-8-21/h3-12,17-18,33H,2,13-16H2,1H3,(H,31,34)/t18-,27?/m0/s1.
What are the key properties of 1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one?
1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one has a molecular weight of 468.52 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one is sourced from PubChem (CID 68781833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).