(5R)-2-amino-5-[3-(cyclopropylmethoxy)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one

C21H21F2N3O3 — CID 52941677

IUPAC(5R)-2-amino-5-[3-(cyclopropylmethoxy)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one
SMILESCN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(OCC3CC3)c2)N=C1N
InChIInChI=1S/C21H21F2N3O3/c1-26-18(27)21(25-20(26)24,14-7-9-16(10-8-14)29-19(22)23)15-3-2-4-17(11-15)28-12-13-5-6-13/h2-4,7-11,13,19H,5-6,12H2,1H3,(H2,24,25)/t21-/m1/s1
InChIKeyUSFLEPKOIMSGCK-OAQYLSRUSA-N
MW401.41 g/mol
LogP3.11
Rot. Bonds7

About (5R)-2-amino-5-[3-(cyclopropylmethoxy)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one

(5R)-2-amino-5-[3-(cyclopropylmethoxy)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one (PubChem CID 52941677) has the molecular formula C21H21F2N3O3 and a molecular weight of 401.41 g/mol. Its IUPAC name is (5R)-2-amino-5-[3-(cyclopropylmethoxy)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one.

Molecular Properties

Compound Name(5R)-2-amino-5-[3-(cyclopropylmethoxy)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one
PubChem CID52941677
Molecular FormulaC21H21F2N3O3
Molecular Weight401.41 g/mol
Exact Mass401.16
IUPAC Name(5R)-2-amino-5-[3-(cyclopropylmethoxy)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one
SMILESCN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(OCC3CC3)c2)N=C1N
InChIInChI=1S/C21H21F2N3O3/c1-26-18(27)21(25-20(26)24,14-7-9-16(10-8-14)29-19(22)23)15-3-2-4-17(11-15)28-12-13-5-6-13/h2-4,7-11,13,19H,5-6,12H2,1H3,(H2,24,25)/t21-/m1/s1
InChIKeyUSFLEPKOIMSGCK-OAQYLSRUSA-N
XLogP3.11
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-amino-5-[3-(cyclopropylmethoxy)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one?
The IUPAC name of (5R)-2-amino-5-[3-(cyclopropylmethoxy)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one (CID 52941677) is (5R)-2-amino-5-[3-(cyclopropylmethoxy)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one.
What is the SMILES notation for (5R)-2-amino-5-[3-(cyclopropylmethoxy)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one?
The canonical SMILES for (5R)-2-amino-5-[3-(cyclopropylmethoxy)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one is CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(OCC3CC3)c2)N=C1N.
What is the InChIKey of (5R)-2-amino-5-[3-(cyclopropylmethoxy)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one?
The InChIKey is USFLEPKOIMSGCK-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H21F2N3O3/c1-26-18(27)21(25-20(26)24,14-7-9-16(10-8-14)29-19(22)23)15-3-2-4-17(11-15)28-12-13-5-6-13/h2-4,7-11,13,19H,5-6,12H2,1H3,(H2,24,25)/t21-/m1/s1.
What are the key properties of (5R)-2-amino-5-[3-(cyclopropylmethoxy)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one?
(5R)-2-amino-5-[3-(cyclopropylmethoxy)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one has a molecular weight of 401.41 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-amino-5-[3-(cyclopropylmethoxy)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one is sourced from PubChem (CID 52941677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).