3-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]cyclohexane-1-carboxylic acid

C20H28F2N2O2 — CID 53318866

IUPAC3-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]cyclohexane-1-carboxylic acid
SMILESN[C@H](Cc1cc(F)ccc1F)C1CCN(C2CCCC(C(=O)O)C2)CC1
InChIInChI=1S/C20H28F2N2O2/c21-16-4-5-18(22)15(10-16)12-19(23)13-6-8-24(9-7-13)17-3-1-2-14(11-17)20(25)26/h4-5,10,13-14,17,19H,1-3,6-9,11-12,23H2,(H,25,26)/t14?,17?,19-/m1/s1
InChIKeyOUYYJIKUXWSIGZ-ITXXBFQVSA-N
MW366.45 g/mol
LogP3.19
Rot. Bonds5

About 3-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]cyclohexane-1-carboxylic acid

3-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 53318866) has the molecular formula C20H28F2N2O2 and a molecular weight of 366.45 g/mol. Its IUPAC name is 3-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]cyclohexane-1-carboxylic acid
PubChem CID53318866
Molecular FormulaC20H28F2N2O2
Molecular Weight366.45 g/mol
Exact Mass366.21
IUPAC Name3-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]cyclohexane-1-carboxylic acid
SMILESN[C@H](Cc1cc(F)ccc1F)C1CCN(C2CCCC(C(=O)O)C2)CC1
InChIInChI=1S/C20H28F2N2O2/c21-16-4-5-18(22)15(10-16)12-19(23)13-6-8-24(9-7-13)17-3-1-2-14(11-17)20(25)26/h4-5,10,13-14,17,19H,1-3,6-9,11-12,23H2,(H,25,26)/t14?,17?,19-/m1/s1
InChIKeyOUYYJIKUXWSIGZ-ITXXBFQVSA-N
XLogP3.19
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

3-(4-((R)-1-amino-2-(2,5-difluorophenyl)ethyl)piperidin-1-yl)cyclohexanecarboxamide
CID 53322826
methyl 3-(4-((R)-1-amino-2-(2,5-difluorophenyl)ethyl)piperidin-1-yl)cyclohexanecarboxylate
CID 53324156
Zafuleptine
CID 68789
3-(4,4-Diphenylbut-3-enylamino)cyclohexane-1-carboxylic acid
CID 44373336
2-(3-Fluorophenyl)-2-piperidin-2-ylacetic acid
CID 10585947
4-((3-Fluorophenyl)methyl)piperidine-4-carboxylic acid hydrochloride
CID 165942066
(2R)-2-[[2-(1-ethylpiperidin-4-yl)acetyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid
CID 72931344
2-[(3R)-1-[4-(2,5-difluorophenyl)butanoyl]piperidin-3-yl]acetic acid
CID 164629858
3-{1-[3-(2,6-Difluorophenyl)-3-acetamidopropanoyl]piperidin-2-yl}propanoic acid
CID 121562895
3-(3-Fluorophenyl)-1-methylpiperidine-4-carboxylic acid
CID 19980393
(3S,4S)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carboxylic acid
CID 21018577
(3S)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carboxylic acid
CID 21018587

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]cyclohexane-1-carboxylic acid (CID 53318866) is 3-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]cyclohexane-1-carboxylic acid is N[C@H](Cc1cc(F)ccc1F)C1CCN(C2CCCC(C(=O)O)C2)CC1.
What is the InChIKey of 3-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]cyclohexane-1-carboxylic acid?
The InChIKey is OUYYJIKUXWSIGZ-ITXXBFQVSA-N. The full InChI is InChI=1S/C20H28F2N2O2/c21-16-4-5-18(22)15(10-16)12-19(23)13-6-8-24(9-7-13)17-3-1-2-14(11-17)20(25)26/h4-5,10,13-14,17,19H,1-3,6-9,11-12,23H2,(H,25,26)/t14?,17?,19-/m1/s1.
What are the key properties of 3-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]cyclohexane-1-carboxylic acid?
3-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 366.45 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 53318866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).