1-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid

C36H47FN4O2 — CID 512890

IUPAC1-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid
SMILESCCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN(CC3(C(=O)O)CCCCC3)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C36H47FN4O2/c1-2-41-34(22-32(38-41)20-27-10-5-3-6-11-27)28-14-18-39(19-15-28)23-30-24-40(25-33(30)29-12-9-13-31(37)21-29)26-36(35(42)43)16-7-4-8-17-36/h3,5-6,9-13,21-22,28,30,33H,2,4,7-8,14-20,23-26H2,1H3,(H,42,43)/t30-,33+/m0/s1
InChIKeySKTAQFGEDJSSSB-BZKUTMRRSA-N
MW586.80 g/mol
LogP6.56
Rot. Bonds10

About 1-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid

1-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 512890) has the molecular formula C36H47FN4O2 and a molecular weight of 586.80 g/mol. Its IUPAC name is 1-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid
PubChem CID512890
Molecular FormulaC36H47FN4O2
Molecular Weight586.80 g/mol
Exact Mass586.37
IUPAC Name1-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid
SMILESCCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN(CC3(C(=O)O)CCCCC3)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C36H47FN4O2/c1-2-41-34(22-32(38-41)20-27-10-5-3-6-11-27)28-14-18-39(19-15-28)23-30-24-40(25-33(30)29-12-9-13-31(37)21-29)26-36(35(42)43)16-7-4-8-17-36/h3,5-6,9-13,21-22,28,30,33H,2,4,7-8,14-20,23-26H2,1H3,(H,42,43)/t30-,33+/m0/s1
InChIKeySKTAQFGEDJSSSB-BZKUTMRRSA-N
XLogP6.56
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.80
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

Mrk-1
CID 5481119
{3-[4-(5-Benzyl-2-ethyl-2H-pyrazol-3-yl)-piperidin-1-ylmethyl]-4-phenyl-pyrrolidin-1-yl}-cyclohexyl-acetic acid
CID 516172
2-[3-[4-(5-Benzyl-2-ethyl-2H-pyrazol-3-yl)-piperidin-1-ylmethyl]-4-(3-fluoro-phenyl)-pyrrolidin-1-yl]-3-methyl-pentanoic acid
CID 516203
(2R,3R)-2-[(3S,4S)-3-[[4-(5-benzyl-2-ethyl-pyrazol-3-yl)-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methyl-pentanoic acid
CID 516236
2-[3-[4-(5-Benzyl-2-ethyl-2H-pyrazol-3-yl)-piperidin-1-ylmethyl]-4-(3-fluoro-phenyl)-pyrrolidin-1-yl]-3,3-dimethyl-butyric acid
CID 516260
(2R)-2-[(3S,4S)-3-[(4-{1-Ethyl-3-[4-(trifluoromethyl)benzyl]-1H-pyrazol-5-yl}piperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
CID 516262
(2R)-2-[(3S,4S)-3-({4-[1-Ethyl-3-(4-isopropylbenzyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
CID 516291
(2R)-2-[(3S,4S)-3-[[4-[5-[(4-tert-butylphenyl)methyl]-2-ethyl-pyrazol-3-yl]-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethyl-butanoic acid
CID 516292
[3-[4-(5-Benzyl-2-ethyl-2H-pyrazol-3-yl)-piperidin-1-ylmethyl]-4-(3-fluoro-phenyl)-pyrrolidin-1-yl]-cyclohexyl-acetic acid
CID 516294
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(3-fluorophenyl)methyl]pyrazol-3-yl]-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
CID 516296
(2R)-Cyclohexyl[(3S,4S)-3-({4-[3-(3,5-difluorobenzyl)-1-ethyl-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
CID 516298
(2R)-[(3S,4S)-3-({4-[3-(4-Chlorobenzyl)-1-ethyl-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl](cyclohexyl)acetic acid
CID 516300

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid (CID 512890) is 1-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid is CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN(CC3(C(=O)O)CCCCC3)C[C@@H]2c2cccc(F)c2)CC1.
What is the InChIKey of 1-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is SKTAQFGEDJSSSB-BZKUTMRRSA-N. The full InChI is InChI=1S/C36H47FN4O2/c1-2-41-34(22-32(38-41)20-27-10-5-3-6-11-27)28-14-18-39(19-15-28)23-30-24-40(25-33(30)29-12-9-13-31(37)21-29)26-36(35(42)43)16-7-4-8-17-36/h3,5-6,9-13,21-22,28,30,33H,2,4,7-8,14-20,23-26H2,1H3,(H,42,43)/t30-,33+/m0/s1.
What are the key properties of 1-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid?
1-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 586.80 g/mol, XLogP of 6.56, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 512890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).