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

C27H28F2N2O2 — CID 25265682

IUPAC(4R)-4-(4-fluorophenyl)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-4-(3-hydroxypropyl)-1,3-diazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@](CCCO)(c2ccc(F)cc2)NC1=O
InChIInChI=1S/C27H28F2N2O2/c1-19(20-3-5-21(6-4-20)22-7-11-24(28)12-8-22)31-17-16-27(15-2-18-32,30-26(31)33)23-9-13-25(29)14-10-23/h3-14,19,32H,2,15-18H2,1H3,(H,30,33)/t19-,27+/m0/s1
InChIKeyJKMBHCXGQGTPTQ-UZTOHYMASA-N
MW450.53 g/mol
LogP5.78
Rot. Bonds7

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

(4R)-4-(4-fluorophenyl)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-4-(3-hydroxypropyl)-1,3-diazinan-2-one (PubChem CID 25265682) has the molecular formula C27H28F2N2O2 and a molecular weight of 450.53 g/mol. Its IUPAC name is (4R)-4-(4-fluorophenyl)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-4-(3-hydroxypropyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4R)-4-(4-fluorophenyl)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-4-(3-hydroxypropyl)-1,3-diazinan-2-one
PubChem CID25265682
Molecular FormulaC27H28F2N2O2
Molecular Weight450.53 g/mol
Exact Mass450.21
IUPAC Name(4R)-4-(4-fluorophenyl)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-4-(3-hydroxypropyl)-1,3-diazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@](CCCO)(c2ccc(F)cc2)NC1=O
InChIInChI=1S/C27H28F2N2O2/c1-19(20-3-5-21(6-4-20)22-7-11-24(28)12-8-22)31-17-16-27(15-2-18-32,30-26(31)33)23-9-13-25(29)14-10-23/h3-14,19,32H,2,15-18H2,1H3,(H,30,33)/t19-,27+/m0/s1
InChIKeyJKMBHCXGQGTPTQ-UZTOHYMASA-N
XLogP5.78
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.53
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-fluorophenyl)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-4-(3-hydroxypropyl)-1,3-diazinan-2-one?
The IUPAC name of (4R)-4-(4-fluorophenyl)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-4-(3-hydroxypropyl)-1,3-diazinan-2-one (CID 25265682) is (4R)-4-(4-fluorophenyl)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-4-(3-hydroxypropyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4R)-4-(4-fluorophenyl)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-4-(3-hydroxypropyl)-1,3-diazinan-2-one?
The canonical SMILES for (4R)-4-(4-fluorophenyl)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-4-(3-hydroxypropyl)-1,3-diazinan-2-one is C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@](CCCO)(c2ccc(F)cc2)NC1=O.
What is the InChIKey of (4R)-4-(4-fluorophenyl)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-4-(3-hydroxypropyl)-1,3-diazinan-2-one?
The InChIKey is JKMBHCXGQGTPTQ-UZTOHYMASA-N. The full InChI is InChI=1S/C27H28F2N2O2/c1-19(20-3-5-21(6-4-20)22-7-11-24(28)12-8-22)31-17-16-27(15-2-18-32,30-26(31)33)23-9-13-25(29)14-10-23/h3-14,19,32H,2,15-18H2,1H3,(H,30,33)/t19-,27+/m0/s1.
What are the key properties of (4R)-4-(4-fluorophenyl)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-4-(3-hydroxypropyl)-1,3-diazinan-2-one?
(4R)-4-(4-fluorophenyl)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-4-(3-hydroxypropyl)-1,3-diazinan-2-one has a molecular weight of 450.53 g/mol, XLogP of 5.78, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-fluorophenyl)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-4-(3-hydroxypropyl)-1,3-diazinan-2-one is sourced from PubChem (CID 25265682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).