5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-3-[3-[4-(4-methylphenoxy)piperidin-1-yl]propyl]imidazol-4-one;2,2,2-trifluoroacetic acid

C33H34F5N3O4 — CID 10031969

IUPAC5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-3-[3-[4-(4-methylphenoxy)piperidin-1-yl]propyl]imidazol-4-one;2,2,2-trifluoroacetic acid
SMILESCC1=NC(c2ccc(F)cc2)(c2cccc(F)c2)C(=O)N1CCCN1CCC(Oc2ccc(C)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H33F2N3O2.C2HF3O2/c1-22-7-13-28(14-8-22)38-29-15-19-35(20-16-29)17-4-18-36-23(2)34-31(30(36)37,24-9-11-26(32)12-10-24)25-5-3-6-27(33)21-25;3-2(4,5)1(6)7/h3,5-14,21,29H,4,15-20H2,1-2H3;(H,6,7)
InChIKeyGQSVBWNDWKALAS-UHFFFAOYSA-N
MW631.64 g/mol
LogP6.34
Rot. Bonds8

About 5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-3-[3-[4-(4-methylphenoxy)piperidin-1-yl]propyl]imidazol-4-one;2,2,2-trifluoroacetic acid

5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-3-[3-[4-(4-methylphenoxy)piperidin-1-yl]propyl]imidazol-4-one;2,2,2-trifluoroacetic acid (PubChem CID 10031969) has the molecular formula C33H34F5N3O4 and a molecular weight of 631.64 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-3-[3-[4-(4-methylphenoxy)piperidin-1-yl]propyl]imidazol-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-3-[3-[4-(4-methylphenoxy)piperidin-1-yl]propyl]imidazol-4-one;2,2,2-trifluoroacetic acid
PubChem CID10031969
Molecular FormulaC33H34F5N3O4
Molecular Weight631.64 g/mol
Exact Mass631.25
IUPAC Name5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-3-[3-[4-(4-methylphenoxy)piperidin-1-yl]propyl]imidazol-4-one;2,2,2-trifluoroacetic acid
SMILESCC1=NC(c2ccc(F)cc2)(c2cccc(F)c2)C(=O)N1CCCN1CCC(Oc2ccc(C)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H33F2N3O2.C2HF3O2/c1-22-7-13-28(14-8-22)38-29-15-19-35(20-16-29)17-4-18-36-23(2)34-31(30(36)37,24-9-11-26(32)12-10-24)25-5-3-6-27(33)21-25;3-2(4,5)1(6)7/h3,5-14,21,29H,4,15-20H2,1-2H3;(H,6,7)
InChIKeyGQSVBWNDWKALAS-UHFFFAOYSA-N
XLogP6.34
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.64
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Amino-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-3-(3-phenylpropyl)imidazol-4-one;2,2,2-trifluoroacetic acid
CID 44530117
2-Amino-3-[4-(4-methoxyphenyl)butyl]-5,5-diphenylimidazol-4-one;2,2,2-trifluoroacetic acid
CID 44530206
2-Amino-3-[3-(3,4-difluorophenyl)propyl]-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]imidazol-4-one;2,2,2-trifluoroacetic acid
CID 44530236
2-Amino-3-[3-(4-methoxyphenyl)propyl]-5,5-diphenylimidazol-4-one;2,2,2-trifluoroacetic acid
CID 44530174
2-Amino-5-[3-(4-ethoxyphenyl)phenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid
CID 25063526
2-Amino-3-methyl-5-phenyl-5-[3-(4-phenylmethoxyphenyl)phenyl]imidazol-4-one;2,2,2-trifluoroacetic acid
CID 25063644
2-(4-butoxyphenyl)-N-[(2,4-difluorophenyl)methyl]-N-(1-methylpiperidin-4-yl)acetamide;2,2,2-trifluoroacetic acid
CID 137520520
5,5-bis(4-fluorophenyl)-2-methyl-3-(3-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-ylpropyl)imidazol-4-one
CID 142917240
5,5-Bis(4-fluorophenyl)-2-methyl-3-[3-(4-phenoxypiperidin-1-yl)propyl]imidazol-4-one
CID 142917376
5,5-Bis(4-fluorophenyl)-3-[3-[4-(4-methoxyphenyl)piperidin-1-yl]propyl]-2-methylimidazol-4-one
CID 142917412
3-[3-[4-(2,3-Dihydro-1,4-benzodioxin-6-yl)piperidin-1-yl]propyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one
CID 142917495
ethane;5-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-5-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one
CID 142917500

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-3-[3-[4-(4-methylphenoxy)piperidin-1-yl]propyl]imidazol-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-3-[3-[4-(4-methylphenoxy)piperidin-1-yl]propyl]imidazol-4-one;2,2,2-trifluoroacetic acid (CID 10031969) is 5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-3-[3-[4-(4-methylphenoxy)piperidin-1-yl]propyl]imidazol-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-3-[3-[4-(4-methylphenoxy)piperidin-1-yl]propyl]imidazol-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-3-[3-[4-(4-methylphenoxy)piperidin-1-yl]propyl]imidazol-4-one;2,2,2-trifluoroacetic acid is CC1=NC(c2ccc(F)cc2)(c2cccc(F)c2)C(=O)N1CCCN1CCC(Oc2ccc(C)cc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-3-[3-[4-(4-methylphenoxy)piperidin-1-yl]propyl]imidazol-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is GQSVBWNDWKALAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N3O2.C2HF3O2/c1-22-7-13-28(14-8-22)38-29-15-19-35(20-16-29)17-4-18-36-23(2)34-31(30(36)37,24-9-11-26(32)12-10-24)25-5-3-6-27(33)21-25;3-2(4,5)1(6)7/h3,5-14,21,29H,4,15-20H2,1-2H3;(H,6,7).
What are the key properties of 5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-3-[3-[4-(4-methylphenoxy)piperidin-1-yl]propyl]imidazol-4-one;2,2,2-trifluoroacetic acid?
5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-3-[3-[4-(4-methylphenoxy)piperidin-1-yl]propyl]imidazol-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 631.64 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-3-[3-[4-(4-methylphenoxy)piperidin-1-yl]propyl]imidazol-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10031969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).