3-(4-chlorophenyl)-1-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-3-pyridin-2-ylpropan-1-one;3-(4-chlorophenyl)-3-pyridin-2-ylpropanoic acid;1-(1H-imidazol-5-ylmethyl)piperazine;methane

C48H60Cl2N10O3 — CID 161102900

IUPAC3-(4-chlorophenyl)-1-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-3-pyridin-2-ylpropan-1-one;3-(4-chlorophenyl)-3-pyridin-2-ylpropanoic acid;1-(1H-imidazol-5-ylmethyl)piperazine;methane
SMILESC.O=C(CC(c1ccc(Cl)cc1)c1ccccn1)N1CCN(CCCCc2cnc[nH]2)CC1.O=C(O)CC(c1ccc(Cl)cc1)c1ccccn1.c1ncc(CN2CCNCC2)[nH]1
InChIInChI=1S/C25H30ClN5O.C14H12ClNO2.C8H14N4.CH4/c26-21-9-7-20(8-10-21)23(24-6-1-3-11-28-24)17-25(32)31-15-13-30(14-16-31)12-4-2-5-22-18-27-19-29-22;15-11-6-4-10(5-7-11)12(9-14(17)18)13-3-1-2-8-16-13;1-3-12(4-2-9-1)6-8-5-10-7-11-8;/h1,3,6-11,18-19,23H,2,4-5,12-17H2,(H,27,29);1-8,12H,9H2,(H,17,18);5,7,9H,1-4,6H2,(H,10,11);1H4
InChIKeyUIQYAUZFLLCRKD-UHFFFAOYSA-N
MW895.98 g/mol
LogP7.94
Rot. Bonds15

About 3-(4-chlorophenyl)-1-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-3-pyridin-2-ylpropan-1-one;3-(4-chlorophenyl)-3-pyridin-2-ylpropanoic acid;1-(1H-imidazol-5-ylmethyl)piperazine;methane

3-(4-chlorophenyl)-1-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-3-pyridin-2-ylpropan-1-one;3-(4-chlorophenyl)-3-pyridin-2-ylpropanoic acid;1-(1H-imidazol-5-ylmethyl)piperazine;methane (PubChem CID 161102900) has the molecular formula C48H60Cl2N10O3 and a molecular weight of 895.98 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-3-pyridin-2-ylpropan-1-one;3-(4-chlorophenyl)-3-pyridin-2-ylpropanoic acid;1-(1H-imidazol-5-ylmethyl)piperazine;methane.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-3-pyridin-2-ylpropan-1-one;3-(4-chlorophenyl)-3-pyridin-2-ylpropanoic acid;1-(1H-imidazol-5-ylmethyl)piperazine;methane
PubChem CID161102900
Molecular FormulaC48H60Cl2N10O3
Molecular Weight895.98 g/mol
Exact Mass894.42
IUPAC Name3-(4-chlorophenyl)-1-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-3-pyridin-2-ylpropan-1-one;3-(4-chlorophenyl)-3-pyridin-2-ylpropanoic acid;1-(1H-imidazol-5-ylmethyl)piperazine;methane
SMILESC.O=C(CC(c1ccc(Cl)cc1)c1ccccn1)N1CCN(CCCCc2cnc[nH]2)CC1.O=C(O)CC(c1ccc(Cl)cc1)c1ccccn1.c1ncc(CN2CCNCC2)[nH]1
InChIInChI=1S/C25H30ClN5O.C14H12ClNO2.C8H14N4.CH4/c26-21-9-7-20(8-10-21)23(24-6-1-3-11-28-24)17-25(32)31-15-13-30(14-16-31)12-4-2-5-22-18-27-19-29-22;15-11-6-4-10(5-7-11)12(9-14(17)18)13-3-1-2-8-16-13;1-3-12(4-2-9-1)6-8-5-10-7-11-8;/h1,3,6-11,18-19,23H,2,4-5,12-17H2,(H,27,29);1-8,12H,9H2,(H,17,18);5,7,9H,1-4,6H2,(H,10,11);1H4
InChIKeyUIQYAUZFLLCRKD-UHFFFAOYSA-N
XLogP7.94
TPSA159.26 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.98
LogP ≤ 57.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(4-chlorophenyl)-1-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-3-pyridin-2-ylpropan-1-one;3-(4-chlorophenyl)-3-pyridin-2-ylpropanoic acid;1-(1H-imidazol-5-ylmethyl)piperazine;methane with MolForge

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Related Compounds

US11773078, Example 215
CID 165373367
D-Phe-Glu-Trp-Ala-Val-Gly-His-Leu-psiCH2NH-Cpa-NH2
CID 365722
methyl 2-[4-[4-[[6-[4-(5-chloro-2-fluorophenyl)-1H-imidazol-5-yl]-1,5-naphthyridin-3-yl]amino]butyl]piperidin-3-yl]acetate
CID 154933491
2-(2-chlorophenyl)acetic acid;bis(2-(2-chlorophenyl)-1-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]ethanone);1-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazine;hydrochloride
CID 157259541
N-[(1R)-1-[2-[4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]ethyl]-N-propan-2-ylacetamide;(4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid;N-[(1R)-1-[2-piperazin-1-yl-5-(trifluoromethyl)-3-pyridinyl]ethyl]-N-propan-2-ylacetamide;hexahydrochloride
CID 161913242
3-(4-chlorophenyl)-1-[4-(1H-imidazol-5-ylmethyl)piperidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 10112146
3-(4-chlorophenyl)-1-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 10161181
ethyl 1-[(2S)-3-(4-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoyl]-4-cyclohexylpiperidine-4-carboxylate;ethyl 1-[(2R)-3-(4-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoyl]-4-cyclohexylpiperidine-4-carboxylate
CID 87370230
2-[2-(4-chlorophenyl)-5-(piperidin-4-yl)-1H-imidazol-4-yl]pyrimidine tert-Butyl 4-[2-(4-chlorophenyl)-4-(pyrimidin-2-yl)-1H-imidazol-5-yl]piperidine-1-carboxylate
CID 89485984
1-[3-[[10-Chloro-7-(4-chlorophenyl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-2,4,8,10,13-pentaene-14-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylic acid
CID 123669355
1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one;13-chloro-2-[4-[3-(1H-imidazol-5-yl)propyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 157173146
4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[4-(1H-imidazol-5-yl)butyl]piperazine-1-carboxamide;4-(1H-imidazol-5-yl)butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate
CID 157200016

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-3-pyridin-2-ylpropan-1-one;3-(4-chlorophenyl)-3-pyridin-2-ylpropanoic acid;1-(1H-imidazol-5-ylmethyl)piperazine;methane?
The IUPAC name of 3-(4-chlorophenyl)-1-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-3-pyridin-2-ylpropan-1-one;3-(4-chlorophenyl)-3-pyridin-2-ylpropanoic acid;1-(1H-imidazol-5-ylmethyl)piperazine;methane (CID 161102900) is 3-(4-chlorophenyl)-1-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-3-pyridin-2-ylpropan-1-one;3-(4-chlorophenyl)-3-pyridin-2-ylpropanoic acid;1-(1H-imidazol-5-ylmethyl)piperazine;methane.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-3-pyridin-2-ylpropan-1-one;3-(4-chlorophenyl)-3-pyridin-2-ylpropanoic acid;1-(1H-imidazol-5-ylmethyl)piperazine;methane?
The canonical SMILES for 3-(4-chlorophenyl)-1-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-3-pyridin-2-ylpropan-1-one;3-(4-chlorophenyl)-3-pyridin-2-ylpropanoic acid;1-(1H-imidazol-5-ylmethyl)piperazine;methane is C.O=C(CC(c1ccc(Cl)cc1)c1ccccn1)N1CCN(CCCCc2cnc[nH]2)CC1.O=C(O)CC(c1ccc(Cl)cc1)c1ccccn1.c1ncc(CN2CCNCC2)[nH]1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-3-pyridin-2-ylpropan-1-one;3-(4-chlorophenyl)-3-pyridin-2-ylpropanoic acid;1-(1H-imidazol-5-ylmethyl)piperazine;methane?
The InChIKey is UIQYAUZFLLCRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O.C14H12ClNO2.C8H14N4.CH4/c26-21-9-7-20(8-10-21)23(24-6-1-3-11-28-24)17-25(32)31-15-13-30(14-16-31)12-4-2-5-22-18-27-19-29-22;15-11-6-4-10(5-7-11)12(9-14(17)18)13-3-1-2-8-16-13;1-3-12(4-2-9-1)6-8-5-10-7-11-8;/h1,3,6-11,18-19,23H,2,4-5,12-17H2,(H,27,29);1-8,12H,9H2,(H,17,18);5,7,9H,1-4,6H2,(H,10,11);1H4.
What are the key properties of 3-(4-chlorophenyl)-1-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-3-pyridin-2-ylpropan-1-one;3-(4-chlorophenyl)-3-pyridin-2-ylpropanoic acid;1-(1H-imidazol-5-ylmethyl)piperazine;methane?
3-(4-chlorophenyl)-1-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-3-pyridin-2-ylpropan-1-one;3-(4-chlorophenyl)-3-pyridin-2-ylpropanoic acid;1-(1H-imidazol-5-ylmethyl)piperazine;methane has a molecular weight of 895.98 g/mol, XLogP of 7.94, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-3-pyridin-2-ylpropan-1-one;3-(4-chlorophenyl)-3-pyridin-2-ylpropanoic acid;1-(1H-imidazol-5-ylmethyl)piperazine;methane is sourced from PubChem (CID 161102900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).