(5R)-2-amino-5-(3-bromophenyl)-5-[4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-3-methylimidazol-4-one

C17H16BrF2N3O2 — CID 67565980

IUPAC(5R)-2-amino-5-(3-bromophenyl)-5-[4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-3-methylimidazol-4-one
SMILESCN1C(=O)[C@](c2cccc(Br)c2)(C2C=CC(OC(F)F)=CC2)N=C1N
InChIInChI=1S/C17H16BrF2N3O2/c1-23-14(24)17(22-16(23)21,11-3-2-4-12(18)9-11)10-5-7-13(8-6-10)25-15(19)20/h2-5,7-10,15H,6H2,1H3,(H2,21,22)/t10?,17-/m1/s1
InChIKeyYKROHMCEYRMSOK-NPMYUJNRSA-N
MW412.23 g/mol
LogP3.13
Rot. Bonds4

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

(5R)-2-amino-5-(3-bromophenyl)-5-[4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-3-methylimidazol-4-one (PubChem CID 67565980) has the molecular formula C17H16BrF2N3O2 and a molecular weight of 412.23 g/mol. Its IUPAC name is (5R)-2-amino-5-(3-bromophenyl)-5-[4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-3-methylimidazol-4-one.

Molecular Properties

Compound Name(5R)-2-amino-5-(3-bromophenyl)-5-[4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-3-methylimidazol-4-one
PubChem CID67565980
Molecular FormulaC17H16BrF2N3O2
Molecular Weight412.23 g/mol
Exact Mass411.04
IUPAC Name(5R)-2-amino-5-(3-bromophenyl)-5-[4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-3-methylimidazol-4-one
SMILESCN1C(=O)[C@](c2cccc(Br)c2)(C2C=CC(OC(F)F)=CC2)N=C1N
InChIInChI=1S/C17H16BrF2N3O2/c1-23-14(24)17(22-16(23)21,11-3-2-4-12(18)9-11)10-5-7-13(8-6-10)25-15(19)20/h2-5,7-10,15H,6H2,1H3,(H2,21,22)/t10?,17-/m1/s1
InChIKeyYKROHMCEYRMSOK-NPMYUJNRSA-N
XLogP3.13
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.23
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-amino-5-(3-bromophenyl)-5-[4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-3-methylimidazol-4-one?
The IUPAC name of (5R)-2-amino-5-(3-bromophenyl)-5-[4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-3-methylimidazol-4-one (CID 67565980) is (5R)-2-amino-5-(3-bromophenyl)-5-[4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-3-methylimidazol-4-one.
What is the SMILES notation for (5R)-2-amino-5-(3-bromophenyl)-5-[4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-3-methylimidazol-4-one?
The canonical SMILES for (5R)-2-amino-5-(3-bromophenyl)-5-[4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-3-methylimidazol-4-one is CN1C(=O)[C@](c2cccc(Br)c2)(C2C=CC(OC(F)F)=CC2)N=C1N.
What is the InChIKey of (5R)-2-amino-5-(3-bromophenyl)-5-[4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-3-methylimidazol-4-one?
The InChIKey is YKROHMCEYRMSOK-NPMYUJNRSA-N. The full InChI is InChI=1S/C17H16BrF2N3O2/c1-23-14(24)17(22-16(23)21,11-3-2-4-12(18)9-11)10-5-7-13(8-6-10)25-15(19)20/h2-5,7-10,15H,6H2,1H3,(H2,21,22)/t10?,17-/m1/s1.
What are the key properties of (5R)-2-amino-5-(3-bromophenyl)-5-[4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-3-methylimidazol-4-one?
(5R)-2-amino-5-(3-bromophenyl)-5-[4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-3-methylimidazol-4-one has a molecular weight of 412.23 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-amino-5-(3-bromophenyl)-5-[4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-3-methylimidazol-4-one is sourced from PubChem (CID 67565980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).