(5R)-2-amino-5-(3-bromophenyl)-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one;(5S)-2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[3-(3-methoxyprop-1-ynyl)phenyl]-3-methylimidazol-4-one;methane;3-methoxyprop-1-yne

C45H47BrF4N6O6 — CID 160958119

IUPAC(5R)-2-amino-5-(3-bromophenyl)-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one;(5S)-2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[3-(3-methoxyprop-1-ynyl)phenyl]-3-methylimidazol-4-one;methane;3-methoxyprop-1-yne
SMILESC.C#CCOC.COCC#Cc1cccc([C@@]2(c3ccc(OC(F)F)c(C)c3)N=C(N)N(C)C2=O)c1.Cc1cc([C@]2(c3cccc(Br)c3)N=C(N)N(C)C2=O)ccc1OC(F)F
InChIInChI=1S/C22H21F2N3O3.C18H16BrF2N3O2.C4H6O.CH4/c1-14-12-17(9-10-18(14)30-20(23)24)22(19(28)27(2)21(25)26-22)16-8-4-6-15(13-16)7-5-11-29-3;1-10-8-12(6-7-14(10)26-16(20)21)18(11-4-3-5-13(19)9-11)15(25)24(2)17(22)23-18;1-3-4-5-2;/h4,6,8-10,12-13,20H,11H2,1-3H3,(H2,25,26);3-9,16H,1-2H3,(H2,22,23);1H,4H2,2H3;1H4/t22-;18-;;/m00../s1
InChIKeySWQVSAAHMMCVJD-RWPJMNCMSA-N
MW923.80 g/mol
LogP6.92
Rot. Bonds10

About (5R)-2-amino-5-(3-bromophenyl)-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one;(5S)-2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[3-(3-methoxyprop-1-ynyl)phenyl]-3-methylimidazol-4-one;methane;3-methoxyprop-1-yne

(5R)-2-amino-5-(3-bromophenyl)-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one;(5S)-2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[3-(3-methoxyprop-1-ynyl)phenyl]-3-methylimidazol-4-one;methane;3-methoxyprop-1-yne (PubChem CID 160958119) has the molecular formula C45H47BrF4N6O6 and a molecular weight of 923.80 g/mol. Its IUPAC name is (5R)-2-amino-5-(3-bromophenyl)-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one;(5S)-2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[3-(3-methoxyprop-1-ynyl)phenyl]-3-methylimidazol-4-one;methane;3-methoxyprop-1-yne.

Molecular Properties

Compound Name(5R)-2-amino-5-(3-bromophenyl)-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one;(5S)-2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[3-(3-methoxyprop-1-ynyl)phenyl]-3-methylimidazol-4-one;methane;3-methoxyprop-1-yne
PubChem CID160958119
Molecular FormulaC45H47BrF4N6O6
Molecular Weight923.80 g/mol
Exact Mass922.27
IUPAC Name(5R)-2-amino-5-(3-bromophenyl)-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one;(5S)-2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[3-(3-methoxyprop-1-ynyl)phenyl]-3-methylimidazol-4-one;methane;3-methoxyprop-1-yne
SMILESC.C#CCOC.COCC#Cc1cccc([C@@]2(c3ccc(OC(F)F)c(C)c3)N=C(N)N(C)C2=O)c1.Cc1cc([C@]2(c3cccc(Br)c3)N=C(N)N(C)C2=O)ccc1OC(F)F
InChIInChI=1S/C22H21F2N3O3.C18H16BrF2N3O2.C4H6O.CH4/c1-14-12-17(9-10-18(14)30-20(23)24)22(19(28)27(2)21(25)26-22)16-8-4-6-15(13-16)7-5-11-29-3;1-10-8-12(6-7-14(10)26-16(20)21)18(11-4-3-5-13(19)9-11)15(25)24(2)17(22)23-18;1-3-4-5-2;/h4,6,8-10,12-13,20H,11H2,1-3H3,(H2,25,26);3-9,16H,1-2H3,(H2,22,23);1H,4H2,2H3;1H4/t22-;18-;;/m00../s1
InChIKeySWQVSAAHMMCVJD-RWPJMNCMSA-N
XLogP6.92
TPSA154.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.80
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (5R)-2-amino-5-(3-bromophenyl)-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one;(5S)-2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[3-(3-methoxyprop-1-ynyl)phenyl]-3-methylimidazol-4-one;methane;3-methoxyprop-1-yne with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-amino-5-(3-bromophenyl)-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one;(5S)-2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[3-(3-methoxyprop-1-ynyl)phenyl]-3-methylimidazol-4-one;methane;3-methoxyprop-1-yne?
The IUPAC name of (5R)-2-amino-5-(3-bromophenyl)-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one;(5S)-2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[3-(3-methoxyprop-1-ynyl)phenyl]-3-methylimidazol-4-one;methane;3-methoxyprop-1-yne (CID 160958119) is (5R)-2-amino-5-(3-bromophenyl)-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one;(5S)-2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[3-(3-methoxyprop-1-ynyl)phenyl]-3-methylimidazol-4-one;methane;3-methoxyprop-1-yne.
What is the SMILES notation for (5R)-2-amino-5-(3-bromophenyl)-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one;(5S)-2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[3-(3-methoxyprop-1-ynyl)phenyl]-3-methylimidazol-4-one;methane;3-methoxyprop-1-yne?
The canonical SMILES for (5R)-2-amino-5-(3-bromophenyl)-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one;(5S)-2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[3-(3-methoxyprop-1-ynyl)phenyl]-3-methylimidazol-4-one;methane;3-methoxyprop-1-yne is C.C#CCOC.COCC#Cc1cccc([C@@]2(c3ccc(OC(F)F)c(C)c3)N=C(N)N(C)C2=O)c1.Cc1cc([C@]2(c3cccc(Br)c3)N=C(N)N(C)C2=O)ccc1OC(F)F.
What is the InChIKey of (5R)-2-amino-5-(3-bromophenyl)-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one;(5S)-2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[3-(3-methoxyprop-1-ynyl)phenyl]-3-methylimidazol-4-one;methane;3-methoxyprop-1-yne?
The InChIKey is SWQVSAAHMMCVJD-RWPJMNCMSA-N. The full InChI is InChI=1S/C22H21F2N3O3.C18H16BrF2N3O2.C4H6O.CH4/c1-14-12-17(9-10-18(14)30-20(23)24)22(19(28)27(2)21(25)26-22)16-8-4-6-15(13-16)7-5-11-29-3;1-10-8-12(6-7-14(10)26-16(20)21)18(11-4-3-5-13(19)9-11)15(25)24(2)17(22)23-18;1-3-4-5-2;/h4,6,8-10,12-13,20H,11H2,1-3H3,(H2,25,26);3-9,16H,1-2H3,(H2,22,23);1H,4H2,2H3;1H4/t22-;18-;;/m00../s1.
What are the key properties of (5R)-2-amino-5-(3-bromophenyl)-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one;(5S)-2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[3-(3-methoxyprop-1-ynyl)phenyl]-3-methylimidazol-4-one;methane;3-methoxyprop-1-yne?
(5R)-2-amino-5-(3-bromophenyl)-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one;(5S)-2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[3-(3-methoxyprop-1-ynyl)phenyl]-3-methylimidazol-4-one;methane;3-methoxyprop-1-yne has a molecular weight of 923.80 g/mol, XLogP of 6.92, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-amino-5-(3-bromophenyl)-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one;(5S)-2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[3-(3-methoxyprop-1-ynyl)phenyl]-3-methylimidazol-4-one;methane;3-methoxyprop-1-yne is sourced from PubChem (CID 160958119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).