[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

C50H52F3N5O4 — CID 123168837

IUPAC[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
SMILESCC(c1ccccc1-c1ccc(F)cc1COC(=O)c1cncn1C(C)c1ccccc1-c1ccc(F)cc1)N1C=CCCC=C1C(=O)N1CCC(F)(CN2CCOCC2)CC1
InChIInChI=1S/C50H52F3N5O4/c1-35(57-23-9-3-4-14-46(57)48(59)56-24-21-50(53,22-25-56)33-55-26-28-61-29-27-55)42-11-6-8-13-45(42)44-20-19-40(52)30-38(44)32-62-49(60)47-31-54-34-58(47)36(2)41-10-5-7-12-43(41)37-15-17-39(51)18-16-37/h5-20,23,30-31,34-36H,3-4,21-22,24-29,32-33H2,1-2H3
InChIKeyPNIGANUKNZAVII-UHFFFAOYSA-N
MW843.99 g/mol
LogP9.68
Rot. Bonds12

About [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

[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 (PubChem CID 123168837) has the molecular formula C50H52F3N5O4 and a molecular weight of 843.99 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID123168837
Molecular FormulaC50H52F3N5O4
Molecular Weight843.99 g/mol
Exact Mass843.40
IUPAC Name[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
SMILESCC(c1ccccc1-c1ccc(F)cc1COC(=O)c1cncn1C(C)c1ccccc1-c1ccc(F)cc1)N1C=CCCC=C1C(=O)N1CCC(F)(CN2CCOCC2)CC1
InChIInChI=1S/C50H52F3N5O4/c1-35(57-23-9-3-4-14-46(57)48(59)56-24-21-50(53,22-25-56)33-55-26-28-61-29-27-55)42-11-6-8-13-45(42)44-20-19-40(52)30-38(44)32-62-49(60)47-31-54-34-58(47)36(2)41-10-5-7-12-43(41)37-15-17-39(51)18-16-37/h5-20,23,30-31,34-36H,3-4,21-22,24-29,32-33H2,1-2H3
InChIKeyPNIGANUKNZAVII-UHFFFAOYSA-N
XLogP9.68
TPSA80.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.99
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [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 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
methyl 11-[1-[(2R,4R)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperidin-4-ylidene]-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carboxylate
CID 20666271
(4-Fluorophenyl)methyl 1-[(4-fluorophenyl)methyl]imidazole-4-carboxylate
CID 20696848
Methyl 11-[1-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperidin-4-ylidene]-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carboxylate
CID 21189672
3-(3,3-dimethyl-1-oxo-4H-isochromen-4-yl)-N-[(4-fluorophenyl)methyl]-N-methylimidazole-4-carboxamide
CID 57781107
1-(3,3-dimethyl-1-oxoisochroman-4-yl)-N-(2-fluorobenzyl)-N-methyl-1H-imidazole-5-carboxamide
CID 57781135
[(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
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
[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
(4-Fluorophenyl)methyl 3-[(4-fluorophenyl)methyl]imidazole-4-carboxylate
CID 139915784
methyl 11-[1-[(2S,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperidin-4-ylidene]-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carboxylate
CID 145815054

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(c1ccccc1-c1ccc(F)cc1COC(=O)c1cncn1C(C)c1ccccc1-c1ccc(F)cc1)N1C=CCCC=C1C(=O)N1CCC(F)(CN2CCOCC2)CC1.
What is the InChIKey of [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?
The InChIKey is PNIGANUKNZAVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H52F3N5O4/c1-35(57-23-9-3-4-14-46(57)48(59)56-24-21-50(53,22-25-56)33-55-26-28-61-29-27-55)42-11-6-8-13-45(42)44-20-19-40(52)30-38(44)32-62-49(60)47-31-54-34-58(47)36(2)41-10-5-7-12-43(41)37-15-17-39(51)18-16-37/h5-20,23,30-31,34-36H,3-4,21-22,24-29,32-33H2,1-2H3.
What are the key properties of [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?
[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 has a molecular weight of 843.99 g/mol, XLogP of 9.68, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 123168837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).