2-cyclohexyl-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid;1-methyl-4-[4-(2-phenylethyl)-1-propylpyrazol-5-yl]piperidine

C38H53FN4O2 — CID 142020691

IUPAC2-cyclohexyl-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid;1-methyl-4-[4-(2-phenylethyl)-1-propylpyrazol-5-yl]piperidine
SMILESCCCn1ncc(CCc2ccccc2)c1C1CCN(C)CC1.O=C(O)C(C1CCCCC1)N1CCC(c2cccc(F)c2)C1
InChIInChI=1S/C20H29N3.C18H24FNO2/c1-3-13-23-20(18-11-14-22(2)15-12-18)19(16-21-23)10-9-17-7-5-4-6-8-17;19-16-8-4-7-14(11-16)15-9-10-20(12-15)17(18(21)22)13-5-2-1-3-6-13/h4-8,16,18H,3,9-15H2,1-2H3;4,7-8,11,13,15,17H,1-3,5-6,9-10,12H2,(H,21,22)
InChIKeyDJZPOMIFQXTOLF-UHFFFAOYSA-N
MW616.87 g/mol
LogP7.54
Rot. Bonds10

About 2-cyclohexyl-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid;1-methyl-4-[4-(2-phenylethyl)-1-propylpyrazol-5-yl]piperidine

2-cyclohexyl-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid;1-methyl-4-[4-(2-phenylethyl)-1-propylpyrazol-5-yl]piperidine (PubChem CID 142020691) has the molecular formula C38H53FN4O2 and a molecular weight of 616.87 g/mol. Its IUPAC name is 2-cyclohexyl-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid;1-methyl-4-[4-(2-phenylethyl)-1-propylpyrazol-5-yl]piperidine.

Molecular Properties

Compound Name2-cyclohexyl-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid;1-methyl-4-[4-(2-phenylethyl)-1-propylpyrazol-5-yl]piperidine
PubChem CID142020691
Molecular FormulaC38H53FN4O2
Molecular Weight616.87 g/mol
Exact Mass616.42
IUPAC Name2-cyclohexyl-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid;1-methyl-4-[4-(2-phenylethyl)-1-propylpyrazol-5-yl]piperidine
SMILESCCCn1ncc(CCc2ccccc2)c1C1CCN(C)CC1.O=C(O)C(C1CCCCC1)N1CCC(c2cccc(F)c2)C1
InChIInChI=1S/C20H29N3.C18H24FNO2/c1-3-13-23-20(18-11-14-22(2)15-12-18)19(16-21-23)10-9-17-7-5-4-6-8-17;19-16-8-4-7-14(11-16)15-9-10-20(12-15)17(18(21)22)13-5-2-1-3-6-13/h4-8,16,18H,3,9-15H2,1-2H3;4,7-8,11,13,15,17H,1-3,5-6,9-10,12H2,(H,21,22)
InChIKeyDJZPOMIFQXTOLF-UHFFFAOYSA-N
XLogP7.54
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.87
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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 2-cyclohexyl-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid;1-methyl-4-[4-(2-phenylethyl)-1-propylpyrazol-5-yl]piperidine?
The IUPAC name of 2-cyclohexyl-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid;1-methyl-4-[4-(2-phenylethyl)-1-propylpyrazol-5-yl]piperidine (CID 142020691) is 2-cyclohexyl-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid;1-methyl-4-[4-(2-phenylethyl)-1-propylpyrazol-5-yl]piperidine.
What is the SMILES notation for 2-cyclohexyl-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid;1-methyl-4-[4-(2-phenylethyl)-1-propylpyrazol-5-yl]piperidine?
The canonical SMILES for 2-cyclohexyl-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid;1-methyl-4-[4-(2-phenylethyl)-1-propylpyrazol-5-yl]piperidine is CCCn1ncc(CCc2ccccc2)c1C1CCN(C)CC1.O=C(O)C(C1CCCCC1)N1CCC(c2cccc(F)c2)C1.
What is the InChIKey of 2-cyclohexyl-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid;1-methyl-4-[4-(2-phenylethyl)-1-propylpyrazol-5-yl]piperidine?
The InChIKey is DJZPOMIFQXTOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3.C18H24FNO2/c1-3-13-23-20(18-11-14-22(2)15-12-18)19(16-21-23)10-9-17-7-5-4-6-8-17;19-16-8-4-7-14(11-16)15-9-10-20(12-15)17(18(21)22)13-5-2-1-3-6-13/h4-8,16,18H,3,9-15H2,1-2H3;4,7-8,11,13,15,17H,1-3,5-6,9-10,12H2,(H,21,22).
What are the key properties of 2-cyclohexyl-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid;1-methyl-4-[4-(2-phenylethyl)-1-propylpyrazol-5-yl]piperidine?
2-cyclohexyl-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid;1-methyl-4-[4-(2-phenylethyl)-1-propylpyrazol-5-yl]piperidine has a molecular weight of 616.87 g/mol, XLogP of 7.54, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid;1-methyl-4-[4-(2-phenylethyl)-1-propylpyrazol-5-yl]piperidine is sourced from PubChem (CID 142020691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).