2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;4-[3-(3,5-difluorophenyl)propyl]-1-methylpiperidine

C33H46F2N2O2 — CID 142021161

IUPAC2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;4-[3-(3,5-difluorophenyl)propyl]-1-methylpiperidine
SMILESCN1CCC(CCCc2cc(F)cc(F)c2)CC1.O=C(O)C(C1CCCCC1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C18H25NO2.C15H21F2N/c20-18(21)17(15-9-5-2-6-10-15)19-12-11-16(13-19)14-7-3-1-4-8-14;1-18-7-5-12(6-8-18)3-2-4-13-9-14(16)11-15(17)10-13/h1,3-4,7-8,15-17H,2,5-6,9-13H2,(H,20,21);9-12H,2-8H2,1H3
InChIKeyVOBDMTDZHRQRTB-UHFFFAOYSA-N
MW540.74 g/mol
LogP7.14
Rot. Bonds8

About 2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;4-[3-(3,5-difluorophenyl)propyl]-1-methylpiperidine

2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;4-[3-(3,5-difluorophenyl)propyl]-1-methylpiperidine (PubChem CID 142021161) has the molecular formula C33H46F2N2O2 and a molecular weight of 540.74 g/mol. Its IUPAC name is 2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;4-[3-(3,5-difluorophenyl)propyl]-1-methylpiperidine.

Molecular Properties

Compound Name2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;4-[3-(3,5-difluorophenyl)propyl]-1-methylpiperidine
PubChem CID142021161
Molecular FormulaC33H46F2N2O2
Molecular Weight540.74 g/mol
Exact Mass540.35
IUPAC Name2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;4-[3-(3,5-difluorophenyl)propyl]-1-methylpiperidine
SMILESCN1CCC(CCCc2cc(F)cc(F)c2)CC1.O=C(O)C(C1CCCCC1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C18H25NO2.C15H21F2N/c20-18(21)17(15-9-5-2-6-10-15)19-12-11-16(13-19)14-7-3-1-4-8-14;1-18-7-5-12(6-8-18)3-2-4-13-9-14(16)11-15(17)10-13/h1,3-4,7-8,15-17H,2,5-6,9-13H2,(H,20,21);9-12H,2-8H2,1H3
InChIKeyVOBDMTDZHRQRTB-UHFFFAOYSA-N
XLogP7.14
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.74
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

buta-1,3-diene;2-cyclopropyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;1-methyl-4-(3-phenylpropyl)piperidine
CID 142021351
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(3,5-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 20672355
2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;1-methyl-4-(2-methyl-3-phenylpropyl)piperidine
CID 142021396
buta-1,3-diene;1-(2-cyclohexylethyl)-3-phenylpyrrolidine;2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;ethane;ethenol;1-methyl-4-(3-phenylpropyl)piperidine;1-[(1-methylpiperidin-4-yl)methyl]-2,3-dihydroindole
CID 142021061
4-(3-benzyl-1-methylpyrazol-5-yl)-1-methylpiperidine;(2R)-2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid
CID 142020933
benzene;2-cyclohexyl-2-[3-[[4-(4-phenylbutyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
CID 142021326
3-cyclohexyl-3-(3-phenylpyrrolidin-1-yl)prop-1-en-2-ol;4-(2,2-dimethyl-3-phenylpropyl)-1-methylpiperidine
CID 142021016
benzyl N-(2-methylcyclopropyl)-N-(1-methylpiperidin-4-yl)carbamate;(2R)-2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid
CID 142021412
(2R)-2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;2-phenylethyl N-(2-methylcyclopropyl)-N-(1-methylpiperidin-4-yl)carbamate
CID 142021472
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
CID 59963294
3-cyclobutyl-2-(3-phenylpyrrolidin-1-yl)propanoic acid;4-(3,3-difluoro-3-phenylpropyl)-1-methylpiperidine
CID 142021125
3-cyclobutyl-2-[3-[[4-[3-(3,5-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid
CID 21180616

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;4-[3-(3,5-difluorophenyl)propyl]-1-methylpiperidine?
The IUPAC name of 2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;4-[3-(3,5-difluorophenyl)propyl]-1-methylpiperidine (CID 142021161) is 2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;4-[3-(3,5-difluorophenyl)propyl]-1-methylpiperidine.
What is the SMILES notation for 2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;4-[3-(3,5-difluorophenyl)propyl]-1-methylpiperidine?
The canonical SMILES for 2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;4-[3-(3,5-difluorophenyl)propyl]-1-methylpiperidine is CN1CCC(CCCc2cc(F)cc(F)c2)CC1.O=C(O)C(C1CCCCC1)N1CCC(c2ccccc2)C1.
What is the InChIKey of 2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;4-[3-(3,5-difluorophenyl)propyl]-1-methylpiperidine?
The InChIKey is VOBDMTDZHRQRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2.C15H21F2N/c20-18(21)17(15-9-5-2-6-10-15)19-12-11-16(13-19)14-7-3-1-4-8-14;1-18-7-5-12(6-8-18)3-2-4-13-9-14(16)11-15(17)10-13/h1,3-4,7-8,15-17H,2,5-6,9-13H2,(H,20,21);9-12H,2-8H2,1H3.
What are the key properties of 2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;4-[3-(3,5-difluorophenyl)propyl]-1-methylpiperidine?
2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;4-[3-(3,5-difluorophenyl)propyl]-1-methylpiperidine has a molecular weight of 540.74 g/mol, XLogP of 7.14, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;4-[3-(3,5-difluorophenyl)propyl]-1-methylpiperidine is sourced from PubChem (CID 142021161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).