[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-phenyl-2-(trifluoromethyl)-1H-imidazol-5-yl]methanone

C23H22F4N4O — CID 51361166

IUPAC[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-phenyl-2-(trifluoromethyl)-1H-imidazol-5-yl]methanone
SMILESO=C(c1[nH]c(C(F)(F)F)nc1-c1ccccc1)N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C23H22F4N4O/c24-18-9-7-16(8-10-18)15-30-11-4-12-31(14-13-30)21(32)20-19(17-5-2-1-3-6-17)28-22(29-20)23(25,26)27/h1-3,5-10H,4,11-15H2,(H,28,29)
InChIKeyKPPKYWUAWCXMEB-UHFFFAOYSA-N
MW446.45 g/mol
LogP4.58
Rot. Bonds4

About [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-phenyl-2-(trifluoromethyl)-1H-imidazol-5-yl]methanone

[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-phenyl-2-(trifluoromethyl)-1H-imidazol-5-yl]methanone (PubChem CID 51361166) has the molecular formula C23H22F4N4O and a molecular weight of 446.45 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-phenyl-2-(trifluoromethyl)-1H-imidazol-5-yl]methanone.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-phenyl-2-(trifluoromethyl)-1H-imidazol-5-yl]methanone
PubChem CID51361166
Molecular FormulaC23H22F4N4O
Molecular Weight446.45 g/mol
Exact Mass446.17
IUPAC Name[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-phenyl-2-(trifluoromethyl)-1H-imidazol-5-yl]methanone
SMILESO=C(c1[nH]c(C(F)(F)F)nc1-c1ccccc1)N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C23H22F4N4O/c24-18-9-7-16(8-10-18)15-30-11-4-12-31(14-13-30)21(32)20-19(17-5-2-1-3-6-17)28-22(29-20)23(25,26)27/h1-3,5-10H,4,11-15H2,(H,28,29)
InChIKeyKPPKYWUAWCXMEB-UHFFFAOYSA-N
XLogP4.58
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[4-phenyl-2-(trifluoromethyl)-1H-imidazol-5-yl]methanone
CID 51361137
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone
CID 55634871
[4-[(6-fluoronaphthalen-2-yl)methyl]-1,4-diazepan-1-yl]-(2-phenylphenyl)methanone
CID 45269377
(3-aminophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 119838903
(4-benzyl-1,4-diazepan-1-yl)-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone
CID 30545018
(3,4-dichlorophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23879138
6-(4-benzylpiperazine-1-carbonyl)-4-(4-fluorophenyl)-1H-pyrimidin-2-one
CID 110332244
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
CID 55929955
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride
CID 119838905
2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]benzonitrile
CID 38045798
4-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-1H-quinolin-2-one
CID 36856446
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone
CID 38431752

Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-phenyl-2-(trifluoromethyl)-1H-imidazol-5-yl]methanone?
The IUPAC name of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-phenyl-2-(trifluoromethyl)-1H-imidazol-5-yl]methanone (CID 51361166) is [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-phenyl-2-(trifluoromethyl)-1H-imidazol-5-yl]methanone.
What is the SMILES notation for [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-phenyl-2-(trifluoromethyl)-1H-imidazol-5-yl]methanone?
The canonical SMILES for [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-phenyl-2-(trifluoromethyl)-1H-imidazol-5-yl]methanone is O=C(c1[nH]c(C(F)(F)F)nc1-c1ccccc1)N1CCCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-phenyl-2-(trifluoromethyl)-1H-imidazol-5-yl]methanone?
The InChIKey is KPPKYWUAWCXMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N4O/c24-18-9-7-16(8-10-18)15-30-11-4-12-31(14-13-30)21(32)20-19(17-5-2-1-3-6-17)28-22(29-20)23(25,26)27/h1-3,5-10H,4,11-15H2,(H,28,29).
What are the key properties of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-phenyl-2-(trifluoromethyl)-1H-imidazol-5-yl]methanone?
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-phenyl-2-(trifluoromethyl)-1H-imidazol-5-yl]methanone has a molecular weight of 446.45 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-phenyl-2-(trifluoromethyl)-1H-imidazol-5-yl]methanone is sourced from PubChem (CID 51361166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).