(5R)-2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-5-[4-fluoro-3-(methoxymethyl)phenyl]-3-methylimidazol-4-one

C22H24F3N3O3 — CID 71032939

IUPAC(5R)-2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-5-[4-fluoro-3-(methoxymethyl)phenyl]-3-methylimidazol-4-one
SMILESCOCc1cc([C@@]2(C3C=C(C4CC4)C(OC(F)F)=CC3)N=C(N)N(C)C2=O)ccc1F
InChIInChI=1S/C22H24F3N3O3/c1-28-19(29)22(27-21(28)26,14-5-7-17(23)13(9-14)11-30-2)15-6-8-18(31-20(24)25)16(10-15)12-3-4-12/h5,7-10,12,15,20H,3-4,6,11H2,1-2H3,(H2,26,27)/t15?,22-/m0/s1
InChIKeyIVMNACSJANWXAN-CEISFSOZSA-N
MW435.45 g/mol
LogP3.43
Rot. Bonds7

About (5R)-2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-5-[4-fluoro-3-(methoxymethyl)phenyl]-3-methylimidazol-4-one

(5R)-2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-5-[4-fluoro-3-(methoxymethyl)phenyl]-3-methylimidazol-4-one (PubChem CID 71032939) has the molecular formula C22H24F3N3O3 and a molecular weight of 435.45 g/mol. Its IUPAC name is (5R)-2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-5-[4-fluoro-3-(methoxymethyl)phenyl]-3-methylimidazol-4-one.

Molecular Properties

Compound Name(5R)-2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-5-[4-fluoro-3-(methoxymethyl)phenyl]-3-methylimidazol-4-one
PubChem CID71032939
Molecular FormulaC22H24F3N3O3
Molecular Weight435.45 g/mol
Exact Mass435.18
IUPAC Name(5R)-2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-5-[4-fluoro-3-(methoxymethyl)phenyl]-3-methylimidazol-4-one
SMILESCOCc1cc([C@@]2(C3C=C(C4CC4)C(OC(F)F)=CC3)N=C(N)N(C)C2=O)ccc1F
InChIInChI=1S/C22H24F3N3O3/c1-28-19(29)22(27-21(28)26,14-5-7-17(23)13(9-14)11-30-2)15-6-8-18(31-20(24)25)16(10-15)12-3-4-12/h5,7-10,12,15,20H,3-4,6,11H2,1-2H3,(H2,26,27)/t15?,22-/m0/s1
InChIKeyIVMNACSJANWXAN-CEISFSOZSA-N
XLogP3.43
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 53.43
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-cyclopropyl-4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-5-[4-fluoro-3-(methoxymethyl)phenyl]-3-methylimidazol-4-one?
The IUPAC name of (5R)-2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-5-[4-fluoro-3-(methoxymethyl)phenyl]-3-methylimidazol-4-one (CID 71032939) is (5R)-2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-5-[4-fluoro-3-(methoxymethyl)phenyl]-3-methylimidazol-4-one.
What is the SMILES notation for (5R)-2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-5-[4-fluoro-3-(methoxymethyl)phenyl]-3-methylimidazol-4-one?
The canonical SMILES for (5R)-2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-5-[4-fluoro-3-(methoxymethyl)phenyl]-3-methylimidazol-4-one is COCc1cc([C@@]2(C3C=C(C4CC4)C(OC(F)F)=CC3)N=C(N)N(C)C2=O)ccc1F.
What is the InChIKey of (5R)-2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-5-[4-fluoro-3-(methoxymethyl)phenyl]-3-methylimidazol-4-one?
The InChIKey is IVMNACSJANWXAN-CEISFSOZSA-N. The full InChI is InChI=1S/C22H24F3N3O3/c1-28-19(29)22(27-21(28)26,14-5-7-17(23)13(9-14)11-30-2)15-6-8-18(31-20(24)25)16(10-15)12-3-4-12/h5,7-10,12,15,20H,3-4,6,11H2,1-2H3,(H2,26,27)/t15?,22-/m0/s1.
What are the key properties of (5R)-2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-5-[4-fluoro-3-(methoxymethyl)phenyl]-3-methylimidazol-4-one?
(5R)-2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-5-[4-fluoro-3-(methoxymethyl)phenyl]-3-methylimidazol-4-one has a molecular weight of 435.45 g/mol, XLogP of 3.43, 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-cyclopropyl-4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-5-[4-fluoro-3-(methoxymethyl)phenyl]-3-methylimidazol-4-one is sourced from PubChem (CID 71032939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).