(5R)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one

C22H16F4N4O2 — CID 52946950

IUPAC(5R)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one
SMILESCN1C(=O)[C@@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)N=C1N
InChIInChI=1S/C22H16F4N4O2/c1-30-19(31)21(29-20(30)27,14-7-9-16(10-8-14)32-22(24,25)26)15-5-2-4-13(12-15)17-6-3-11-28-18(17)23/h2-12H,1H3,(H2,27,29)/t21-/m1/s1
InChIKeyJFVCKHOQNLFVNL-OAQYLSRUSA-N
MW444.39 g/mol
LogP3.82
Rot. Bonds4

About (5R)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one

(5R)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one (PubChem CID 52946950) has the molecular formula C22H16F4N4O2 and a molecular weight of 444.39 g/mol. Its IUPAC name is (5R)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one.

Molecular Properties

Compound Name(5R)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one
PubChem CID52946950
Molecular FormulaC22H16F4N4O2
Molecular Weight444.39 g/mol
Exact Mass444.12
IUPAC Name(5R)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one
SMILESCN1C(=O)[C@@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)N=C1N
InChIInChI=1S/C22H16F4N4O2/c1-30-19(31)21(29-20(30)27,14-7-9-16(10-8-14)32-22(24,25)26)15-5-2-4-13(12-15)17-6-3-11-28-18(17)23/h2-12H,1H3,(H2,27,29)/t21-/m1/s1
InChIKeyJFVCKHOQNLFVNL-OAQYLSRUSA-N
XLogP3.82
TPSA80.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(5r)-2-Amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-4h-imidazol-4-one
CID 11539562
(4r,4a's,10a's)-2-Amino-8'-(2-Fluoropyridin-3-Yl)-1-Methyl-3',4',4a',10a'-Tetrahydro-1'h-Spiro[imidazole-4,10'-Pyrano[4,3-B]chromen]-5(1h)-One
CID 56947421
(4s,4a'r,10a's)-2-Amino-8'-(2-Fluoropyridin-3-Yl)-1,4a'-Dimethyl-3',4',4a',10a'-Tetrahydro-2'h-Spiro[imidazole-4,10'-Pyrano[3,2-B]chromen]-5(1h)-One
CID 56947698
(4s,4a's,10a'r)-2-Amino-8'-(2-Fluoropyridin-3-Yl)-1-Methyl-3',4',4a',10a'-Tetrahydro-2'h-Spiro[imidazole-4,10'-Pyrano[3,2-B]chromen]-5(1h)-One
CID 56948072
2-Amino-3-methyl-2',7'-dipyridin-3-ylspiro[imidazole-5,9'-xanthene]-4-one
CID 53465113
2-Amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-(2-fluoro-4-pyridinyl)-3-methylspiro[imidazole-5,9'-xanthene]-4-one
CID 90656183
(8r)-3,3-Difluoro-8-[4-Fluoro-3-(Pyridin-3-Yl)phenyl]-8-(4-Methoxy-3-Methylphenyl)-2,3,4,8-Tetrahydroimidazo[1,5-A]pyrimidin-6-Amine
CID 57396607
(8s)-3,3-Difluoro-8-(2'-Fluoro-3'-Methoxybiphenyl-3-Yl)-8-Pyridin-4-Yl-2,3,4,8-Tetrahydroimidazo[1,5-A]pyrimidin-6-Amine
CID 90656184
(1R,4aR,10R,10aR)-2'-amino-8-(2-fluoro-3-pyridinyl)-1,3'-dimethylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one
CID 76318242
2-amino-4-(3-butoxy-4-methoxyphenyl)-1-methyl-4-(3-(pyridin-3-yl)phenyl)-1H-imidazol-5(4H)-one
CID 11510567
2-amino-4-(4-methoxy-3-methylphenyl)-1-methyl-4-(3-(pyridin-3-yl)phenyl)-1H-imidazol-5(4H)-one
CID 11516577
2-amino-4-(4-fluoro-3-(pyrimidin-5-yl)phenyl)-4-(4-methoxy-3-methylphenyl)-1-methyl-1H-imidazol-5(4H)-one
CID 11517020

Frequently Asked Questions

What is the IUPAC name of (5R)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one?
The IUPAC name of (5R)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one (CID 52946950) is (5R)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one.
What is the SMILES notation for (5R)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one?
The canonical SMILES for (5R)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one is CN1C(=O)[C@@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)N=C1N.
What is the InChIKey of (5R)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one?
The InChIKey is JFVCKHOQNLFVNL-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H16F4N4O2/c1-30-19(31)21(29-20(30)27,14-7-9-16(10-8-14)32-22(24,25)26)15-5-2-4-13(12-15)17-6-3-11-28-18(17)23/h2-12H,1H3,(H2,27,29)/t21-/m1/s1.
What are the key properties of (5R)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one?
(5R)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one has a molecular weight of 444.39 g/mol, XLogP of 3.82, 4 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-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one is sourced from PubChem (CID 52946950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).