[5-fluoro-2-[2-[1-[5-[4-fluoro-4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]imidazol-1-yl]ethyl]phenyl]phenyl]methyl 3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carboxylate

C47H47F3N6O4 — CID 123898479

IUPAC[5-fluoro-2-[2-[1-[5-[4-fluoro-4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]imidazol-1-yl]ethyl]phenyl]phenyl]methyl 3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carboxylate
SMILESCC(c1ccccc1-c1ccc(F)cc1)n1cncc1C(=O)OCc1cc(F)ccc1-c1ccccc1C(C)n1cncc1C(=O)N1CCC(F)(CN2CCOCC2)CC1
InChIInChI=1S/C47H47F3N6O4/c1-32(38-7-3-5-9-40(38)34-11-13-36(48)14-12-34)56-31-52-27-44(56)46(58)60-28-35-25-37(49)15-16-41(35)42-10-6-4-8-39(42)33(2)55-30-51-26-43(55)45(57)54-19-17-47(50,18-20-54)29-53-21-23-59-24-22-53/h3-16,25-27,30-33H,17-24,28-29H2,1-2H3
InChIKeyQUAKEEAWJZEJTR-UHFFFAOYSA-N
MW816.93 g/mol
LogP8.54
Rot. Bonds12

About [5-fluoro-2-[2-[1-[5-[4-fluoro-4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]imidazol-1-yl]ethyl]phenyl]phenyl]methyl 3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carboxylate

[5-fluoro-2-[2-[1-[5-[4-fluoro-4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]imidazol-1-yl]ethyl]phenyl]phenyl]methyl 3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carboxylate (PubChem CID 123898479) has the molecular formula C47H47F3N6O4 and a molecular weight of 816.93 g/mol. Its IUPAC name is [5-fluoro-2-[2-[1-[5-[4-fluoro-4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]imidazol-1-yl]ethyl]phenyl]phenyl]methyl 3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carboxylate.

Molecular Properties

Compound Name[5-fluoro-2-[2-[1-[5-[4-fluoro-4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]imidazol-1-yl]ethyl]phenyl]phenyl]methyl 3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carboxylate
PubChem CID123898479
Molecular FormulaC47H47F3N6O4
Molecular Weight816.93 g/mol
Exact Mass816.36
IUPAC Name[5-fluoro-2-[2-[1-[5-[4-fluoro-4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]imidazol-1-yl]ethyl]phenyl]phenyl]methyl 3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carboxylate
SMILESCC(c1ccccc1-c1ccc(F)cc1)n1cncc1C(=O)OCc1cc(F)ccc1-c1ccccc1C(C)n1cncc1C(=O)N1CCC(F)(CN2CCOCC2)CC1
InChIInChI=1S/C47H47F3N6O4/c1-32(38-7-3-5-9-40(38)34-11-13-36(48)14-12-34)56-31-52-27-44(56)46(58)60-28-35-25-37(49)15-16-41(35)42-10-6-4-8-39(42)33(2)55-30-51-26-43(55)45(57)54-19-17-47(50,18-20-54)29-53-21-23-59-24-22-53/h3-16,25-27,30-33H,17-24,28-29H2,1-2H3
InChIKeyQUAKEEAWJZEJTR-UHFFFAOYSA-N
XLogP8.54
TPSA94.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.93
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [5-fluoro-2-[2-[1-[5-[4-fluoro-4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]imidazol-1-yl]ethyl]phenyl]phenyl]methyl 3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carboxylate with MolForge

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Related Compounds

[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 11842988
(4-Fluorophenyl)methyl 4-[[5-[[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate
CID 22960959
[(3S,4R)-3-fluoro-4-morpholin-4-ylpiperidin-1-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone
CID 86343761
[4-fluoro-4-(morpholin-4-ylmethyl)piperidin-1-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone
CID 90468736
[5-Fluoro-2-[2-[1-[2-[4-fluoro-4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-4,5-dihydroazepin-1-yl]ethyl]phenyl]phenyl]methyl 3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carboxylate
CID 123168837
[4-[[3-(6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]-1-oxo-2H-phthalazin-6-yl]methyl 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate
CID 123365110
tert-butyl 6-[3-[1-[2-[4-fluoro-2-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]oxymethyl]phenyl]phenyl]ethyl]imidazole-4-carbonyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate
CID 123772979
[(3S)-3-fluoro-4-morpholin-4-ylpiperidin-1-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone
CID 90469104
1H-Imidazole-5-carboxylic acid, 1-[(1S)-1-phenylethyl]-, [4-[3-(trifluoromethyl)-3H-diazirin-3-yl]phenyl]methyl ester
CID 165367170
Phenylmethyl 2-[1,7-dimethyl-2,4-dioxo-8-(phenylethyl)-1,3,5-trihydro-4-imidaz olino[1,2-h]purin-3-yl]acetate
CID 16626985
Benzyl 4-[[5-[[3-(morpholine-4-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate
CID 9960642
benzyl 3-(9H-fluoren-9-yl)imidazole-4-carboxylate
CID 19980892

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-2-[2-[1-[5-[4-fluoro-4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]imidazol-1-yl]ethyl]phenyl]phenyl]methyl 3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carboxylate?
The IUPAC name of [5-fluoro-2-[2-[1-[5-[4-fluoro-4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]imidazol-1-yl]ethyl]phenyl]phenyl]methyl 3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carboxylate (CID 123898479) is [5-fluoro-2-[2-[1-[5-[4-fluoro-4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]imidazol-1-yl]ethyl]phenyl]phenyl]methyl 3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carboxylate.
What is the SMILES notation for [5-fluoro-2-[2-[1-[5-[4-fluoro-4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]imidazol-1-yl]ethyl]phenyl]phenyl]methyl 3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carboxylate?
The canonical SMILES for [5-fluoro-2-[2-[1-[5-[4-fluoro-4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]imidazol-1-yl]ethyl]phenyl]phenyl]methyl 3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carboxylate is CC(c1ccccc1-c1ccc(F)cc1)n1cncc1C(=O)OCc1cc(F)ccc1-c1ccccc1C(C)n1cncc1C(=O)N1CCC(F)(CN2CCOCC2)CC1.
What is the InChIKey of [5-fluoro-2-[2-[1-[5-[4-fluoro-4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]imidazol-1-yl]ethyl]phenyl]phenyl]methyl 3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carboxylate?
The InChIKey is QUAKEEAWJZEJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H47F3N6O4/c1-32(38-7-3-5-9-40(38)34-11-13-36(48)14-12-34)56-31-52-27-44(56)46(58)60-28-35-25-37(49)15-16-41(35)42-10-6-4-8-39(42)33(2)55-30-51-26-43(55)45(57)54-19-17-47(50,18-20-54)29-53-21-23-59-24-22-53/h3-16,25-27,30-33H,17-24,28-29H2,1-2H3.
What are the key properties of [5-fluoro-2-[2-[1-[5-[4-fluoro-4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]imidazol-1-yl]ethyl]phenyl]phenyl]methyl 3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carboxylate?
[5-fluoro-2-[2-[1-[5-[4-fluoro-4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]imidazol-1-yl]ethyl]phenyl]phenyl]methyl 3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carboxylate has a molecular weight of 816.93 g/mol, XLogP of 8.54, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-2-[2-[1-[5-[4-fluoro-4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]imidazol-1-yl]ethyl]phenyl]phenyl]methyl 3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carboxylate is sourced from PubChem (CID 123898479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).