(5S)-2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-5-[3-(3-fluoropropyl)phenyl]-3-methylimidazol-4-one

C23H24F3N3O2 — CID 71032779

IUPAC(5S)-2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-5-[3-(3-fluoropropyl)phenyl]-3-methylimidazol-4-one
SMILESCN1C(=O)[C@](c2cccc(CCCF)c2)(c2ccc(OC(F)F)c(C3CC3)c2)N=C1N
InChIInChI=1S/C23H24F3N3O2/c1-29-20(30)23(28-22(29)27,16-6-2-4-14(12-16)5-3-11-24)17-9-10-19(31-21(25)26)18(13-17)15-7-8-15/h2,4,6,9-10,12-13,15,21H,3,5,7-8,11H2,1H3,(H2,27,28)/t23-/m0/s1
InChIKeyZQSLXQKKURDXEZ-QHCPKHFHSA-N
MW431.46 g/mol
LogP4.10
Rot. Bonds8

About (5S)-2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-5-[3-(3-fluoropropyl)phenyl]-3-methylimidazol-4-one

(5S)-2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-5-[3-(3-fluoropropyl)phenyl]-3-methylimidazol-4-one (PubChem CID 71032779) has the molecular formula C23H24F3N3O2 and a molecular weight of 431.46 g/mol. Its IUPAC name is (5S)-2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-5-[3-(3-fluoropropyl)phenyl]-3-methylimidazol-4-one.

Molecular Properties

Compound Name(5S)-2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-5-[3-(3-fluoropropyl)phenyl]-3-methylimidazol-4-one
PubChem CID71032779
Molecular FormulaC23H24F3N3O2
Molecular Weight431.46 g/mol
Exact Mass431.18
IUPAC Name(5S)-2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-5-[3-(3-fluoropropyl)phenyl]-3-methylimidazol-4-one
SMILESCN1C(=O)[C@](c2cccc(CCCF)c2)(c2ccc(OC(F)F)c(C3CC3)c2)N=C1N
InChIInChI=1S/C23H24F3N3O2/c1-29-20(30)23(28-22(29)27,16-6-2-4-14(12-16)5-3-11-24)17-9-10-19(31-21(25)26)18(13-17)15-7-8-15/h2,4,6,9-10,12-13,15,21H,3,5,7-8,11H2,1H3,(H2,27,28)/t23-/m0/s1
InChIKeyZQSLXQKKURDXEZ-QHCPKHFHSA-N
XLogP4.10
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-5-[3-(3-fluoropropyl)phenyl]-3-methylimidazol-4-one?
The IUPAC name of (5S)-2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-5-[3-(3-fluoropropyl)phenyl]-3-methylimidazol-4-one (CID 71032779) is (5S)-2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-5-[3-(3-fluoropropyl)phenyl]-3-methylimidazol-4-one.
What is the SMILES notation for (5S)-2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-5-[3-(3-fluoropropyl)phenyl]-3-methylimidazol-4-one?
The canonical SMILES for (5S)-2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-5-[3-(3-fluoropropyl)phenyl]-3-methylimidazol-4-one is CN1C(=O)[C@](c2cccc(CCCF)c2)(c2ccc(OC(F)F)c(C3CC3)c2)N=C1N.
What is the InChIKey of (5S)-2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-5-[3-(3-fluoropropyl)phenyl]-3-methylimidazol-4-one?
The InChIKey is ZQSLXQKKURDXEZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H24F3N3O2/c1-29-20(30)23(28-22(29)27,16-6-2-4-14(12-16)5-3-11-24)17-9-10-19(31-21(25)26)18(13-17)15-7-8-15/h2,4,6,9-10,12-13,15,21H,3,5,7-8,11H2,1H3,(H2,27,28)/t23-/m0/s1.
What are the key properties of (5S)-2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-5-[3-(3-fluoropropyl)phenyl]-3-methylimidazol-4-one?
(5S)-2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-5-[3-(3-fluoropropyl)phenyl]-3-methylimidazol-4-one has a molecular weight of 431.46 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-5-[3-(3-fluoropropyl)phenyl]-3-methylimidazol-4-one is sourced from PubChem (CID 71032779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).