1-[4-[5-chloro-4-(3-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[4-(3-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one

C40H51ClF2N6O2 — CID 158422949

IUPAC1-[4-[5-chloro-4-(3-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[4-(3-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCC(n2cnc(-c3cccc(F)c3)c2)CC1.CC(C)(C)CC(=O)N1CCC(n2cnc(-c3cccc(F)c3)c2Cl)CC1
InChIInChI=1S/C20H25ClFN3O.C20H26FN3O/c1-20(2,3)12-17(26)24-9-7-16(8-10-24)25-13-23-18(19(25)21)14-5-4-6-15(22)11-14;1-20(2,3)12-19(25)23-9-7-17(8-10-23)24-13-18(22-14-24)15-5-4-6-16(21)11-15/h4-6,11,13,16H,7-10,12H2,1-3H3;4-6,11,13-14,17H,7-10,12H2,1-3H3
InChIKeyHASBCDRHPQSNGU-UHFFFAOYSA-N
MW721.34 g/mol
LogP9.23
Rot. Bonds6

About 1-[4-[5-chloro-4-(3-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[4-(3-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one

1-[4-[5-chloro-4-(3-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[4-(3-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 158422949) has the molecular formula C40H51ClF2N6O2 and a molecular weight of 721.34 g/mol. Its IUPAC name is 1-[4-[5-chloro-4-(3-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[4-(3-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-[5-chloro-4-(3-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[4-(3-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID158422949
Molecular FormulaC40H51ClF2N6O2
Molecular Weight721.34 g/mol
Exact Mass720.37
IUPAC Name1-[4-[5-chloro-4-(3-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[4-(3-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCC(n2cnc(-c3cccc(F)c3)c2)CC1.CC(C)(C)CC(=O)N1CCC(n2cnc(-c3cccc(F)c3)c2Cl)CC1
InChIInChI=1S/C20H25ClFN3O.C20H26FN3O/c1-20(2,3)12-17(26)24-9-7-16(8-10-24)25-13-23-18(19(25)21)14-5-4-6-15(22)11-14;1-20(2,3)12-19(25)23-9-7-17(8-10-23)24-13-18(22-14-24)15-5-4-6-16(21)11-15/h4-6,11,13,16H,7-10,12H2,1-3H3;4-6,11,13-14,17H,7-10,12H2,1-3H3
InChIKeyHASBCDRHPQSNGU-UHFFFAOYSA-N
XLogP9.23
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.34
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[5-chloro-4-(3-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[4-(3-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one with MolForge

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Related Compounds

1-[4-(4-aminoimidazol-1-yl)piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 67547014
N-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(3-fluorophenyl)acetamide
CID 110822279
3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-1-methylurea
CID 10275367
N-[2-[4-[4-(3-fluorophenyl)pyrimidin-2-yl]piperidin-1-yl]-2-oxoethyl]acetamide
CID 167812738
3-[5-chloro-6-(3-fluorophenyl)-3-pyridinyl]-1-methyl-1-(1-propanoylpiperidin-4-yl)urea
CID 10295548
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-3,3-dimethylbutan-1-one
CID 90631613
1-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 90616711
1-[4-[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]propan-1-one
CID 50825689
1-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-3-(3-fluorophenyl)urea
CID 4985094
N-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]-3,3-dimethylbutanamide
CID 110822684
2-[[4-(3-fluorophenyl)-1,2,5-thiadiazol-3-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 91959140
1-[(2S)-2-(3-fluorophenyl)-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one
CID 7215318

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-chloro-4-(3-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[4-(3-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-[5-chloro-4-(3-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[4-(3-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one (CID 158422949) is 1-[4-[5-chloro-4-(3-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[4-(3-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-[5-chloro-4-(3-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[4-(3-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-[5-chloro-4-(3-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[4-(3-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)N1CCC(n2cnc(-c3cccc(F)c3)c2)CC1.CC(C)(C)CC(=O)N1CCC(n2cnc(-c3cccc(F)c3)c2Cl)CC1.
What is the InChIKey of 1-[4-[5-chloro-4-(3-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[4-(3-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is HASBCDRHPQSNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFN3O.C20H26FN3O/c1-20(2,3)12-17(26)24-9-7-16(8-10-24)25-13-23-18(19(25)21)14-5-4-6-15(22)11-14;1-20(2,3)12-19(25)23-9-7-17(8-10-23)24-13-18(22-14-24)15-5-4-6-16(21)11-15/h4-6,11,13,16H,7-10,12H2,1-3H3;4-6,11,13-14,17H,7-10,12H2,1-3H3.
What are the key properties of 1-[4-[5-chloro-4-(3-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[4-(3-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one?
1-[4-[5-chloro-4-(3-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[4-(3-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 721.34 g/mol, XLogP of 9.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-chloro-4-(3-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[4-(3-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 158422949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).