benzene;2-cyclohexylhexanoic acid;4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]-1-[(3-methylcyclopentyl)methyl]piperidine;methane

C44H69N3O2 — CID 142033465

IUPACbenzene;2-cyclohexylhexanoic acid;4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]-1-[(3-methylcyclopentyl)methyl]piperidine;methane
SMILESC.CCCCC(C(=O)O)C1CCCCC1.CCn1ncc(CCc2ccccc2)c1C1CCN(CC2CCC(C)C2)CC1.c1ccccc1
InChIInChI=1S/C25H37N3.C12H22O2.C6H6.CH4/c1-3-28-25(24(18-26-28)12-11-21-7-5-4-6-8-21)23-13-15-27(16-14-23)19-22-10-9-20(2)17-22;1-2-3-9-11(12(13)14)10-7-5-4-6-8-10;1-2-4-6-5-3-1;/h4-8,18,20,22-23H,3,9-17,19H2,1-2H3;10-11H,2-9H2,1H3,(H,13,14);1-6H;1H4
InChIKeyZIVGSGGGFMJCKJ-UHFFFAOYSA-N
MW672.06 g/mol
LogP11.08
Rot. Bonds12

About benzene;2-cyclohexylhexanoic acid;4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]-1-[(3-methylcyclopentyl)methyl]piperidine;methane

benzene;2-cyclohexylhexanoic acid;4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]-1-[(3-methylcyclopentyl)methyl]piperidine;methane (PubChem CID 142033465) has the molecular formula C44H69N3O2 and a molecular weight of 672.06 g/mol. Its IUPAC name is benzene;2-cyclohexylhexanoic acid;4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]-1-[(3-methylcyclopentyl)methyl]piperidine;methane.

Molecular Properties

Compound Namebenzene;2-cyclohexylhexanoic acid;4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]-1-[(3-methylcyclopentyl)methyl]piperidine;methane
PubChem CID142033465
Molecular FormulaC44H69N3O2
Molecular Weight672.06 g/mol
Exact Mass671.54
IUPAC Namebenzene;2-cyclohexylhexanoic acid;4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]-1-[(3-methylcyclopentyl)methyl]piperidine;methane
SMILESC.CCCCC(C(=O)O)C1CCCCC1.CCn1ncc(CCc2ccccc2)c1C1CCN(CC2CCC(C)C2)CC1.c1ccccc1
InChIInChI=1S/C25H37N3.C12H22O2.C6H6.CH4/c1-3-28-25(24(18-26-28)12-11-21-7-5-4-6-8-21)23-13-15-27(16-14-23)19-22-10-9-20(2)17-22;1-2-3-9-11(12(13)14)10-7-5-4-6-8-10;1-2-4-6-5-3-1;/h4-8,18,20,22-23H,3,9-17,19H2,1-2H3;10-11H,2-9H2,1H3,(H,13,14);1-6H;1H4
InChIKeyZIVGSGGGFMJCKJ-UHFFFAOYSA-N
XLogP11.08
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.06
LogP ≤ 511.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[cyclohexyl-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid
CID 59076683
2-[3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]cyclopentyl]-3-cyclopropylpropanoic acid
CID 142033806
2-[3-[[4-(5-benzyl-1-ethylpyrazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]-3-cyclopropylpropanoic acid
CID 142033765
2-[1-[3-(3-fluorophenyl)-4-[[4-[4-(2-phenylethyl)-1-propylpyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclohexyl]acetic acid
CID 70124910
(3S)-2-[3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclobutylbutanoic acid
CID 142020981
benzene;ethane;hexanoic acid;1-[(3-methylcyclopentyl)methyl]-4-(3-phenylpropyl)piperidine
CID 142033420
(2R)-2-[(3S)-3-[[4-(5-benzyl-1-butylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-[3-benzyl-1-(2-ethoxy-2-oxoethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-[5-benzyl-1-(2-ethoxy-2-oxoethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-(4-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
CID 159478278
2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-3-cyclopropylpropanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid
CID 160677979
2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]hexanoic acid;dihydrochloride
CID 142749256
2-(1-propylpiperidin-4-yl)hexanoic acid
CID 142749143
3-cyclobutyl-2-[[3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]cyclopentyl]amino]propanoic acid
CID 142033398
2-cyclohexyldecanoic acid
CID 19004831

Frequently Asked Questions

What is the IUPAC name of benzene;2-cyclohexylhexanoic acid;4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]-1-[(3-methylcyclopentyl)methyl]piperidine;methane?
The IUPAC name of benzene;2-cyclohexylhexanoic acid;4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]-1-[(3-methylcyclopentyl)methyl]piperidine;methane (CID 142033465) is benzene;2-cyclohexylhexanoic acid;4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]-1-[(3-methylcyclopentyl)methyl]piperidine;methane.
What is the SMILES notation for benzene;2-cyclohexylhexanoic acid;4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]-1-[(3-methylcyclopentyl)methyl]piperidine;methane?
The canonical SMILES for benzene;2-cyclohexylhexanoic acid;4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]-1-[(3-methylcyclopentyl)methyl]piperidine;methane is C.CCCCC(C(=O)O)C1CCCCC1.CCn1ncc(CCc2ccccc2)c1C1CCN(CC2CCC(C)C2)CC1.c1ccccc1.
What is the InChIKey of benzene;2-cyclohexylhexanoic acid;4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]-1-[(3-methylcyclopentyl)methyl]piperidine;methane?
The InChIKey is ZIVGSGGGFMJCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3.C12H22O2.C6H6.CH4/c1-3-28-25(24(18-26-28)12-11-21-7-5-4-6-8-21)23-13-15-27(16-14-23)19-22-10-9-20(2)17-22;1-2-3-9-11(12(13)14)10-7-5-4-6-8-10;1-2-4-6-5-3-1;/h4-8,18,20,22-23H,3,9-17,19H2,1-2H3;10-11H,2-9H2,1H3,(H,13,14);1-6H;1H4.
What are the key properties of benzene;2-cyclohexylhexanoic acid;4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]-1-[(3-methylcyclopentyl)methyl]piperidine;methane?
benzene;2-cyclohexylhexanoic acid;4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]-1-[(3-methylcyclopentyl)methyl]piperidine;methane has a molecular weight of 672.06 g/mol, XLogP of 11.08, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;2-cyclohexylhexanoic acid;4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]-1-[(3-methylcyclopentyl)methyl]piperidine;methane is sourced from PubChem (CID 142033465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).