3-[4-[(2,4-difluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid

C26H31F2NO2 — CID 148635707

IUPAC3-[4-[(2,4-difluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC(CC[C@@H]2CC2c2ccccc2)(Cc2ccc(F)cc2F)CC1
InChIInChI=1S/C26H31F2NO2/c27-22-7-6-21(24(28)17-22)18-26(11-14-29(15-12-26)13-9-25(30)31)10-8-20-16-23(20)19-4-2-1-3-5-19/h1-7,17,20,23H,8-16,18H2,(H,30,31)/t20-,23?/m1/s1
InChIKeyNJAJSECXZNBKME-PPUHSXQSSA-N
MW427.54 g/mol
LogP5.65
Rot. Bonds9

About 3-[4-[(2,4-difluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid

3-[4-[(2,4-difluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid (PubChem CID 148635707) has the molecular formula C26H31F2NO2 and a molecular weight of 427.54 g/mol. Its IUPAC name is 3-[4-[(2,4-difluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2,4-difluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid
PubChem CID148635707
Molecular FormulaC26H31F2NO2
Molecular Weight427.54 g/mol
Exact Mass427.23
IUPAC Name3-[4-[(2,4-difluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC(CC[C@@H]2CC2c2ccccc2)(Cc2ccc(F)cc2F)CC1
InChIInChI=1S/C26H31F2NO2/c27-22-7-6-21(24(28)17-22)18-26(11-14-29(15-12-26)13-9-25(30)31)10-8-20-16-23(20)19-4-2-1-3-5-19/h1-7,17,20,23H,8-16,18H2,(H,30,31)/t20-,23?/m1/s1
InChIKeyNJAJSECXZNBKME-PPUHSXQSSA-N
XLogP5.65
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[4-[(2,4-difluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid with MolForge

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Related Compounds

(R,E)-1-(4-(2-fluorophenyl)-4-o-tolylbut-3-enyl)piperidine-3-carboxylic acid
CID 50941729
(3R)-1-[(E)-4-(4-fluoro-2-methylphenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid
CID 53318587
(3R)-1-[(E)-4-(4-fluoro-2-methylphenyl)-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid
CID 53318588
(3R)-1-[(E)-4-(2-fluorophenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 53318650
(3R)-1-[(E)-4-(2,6-difluorophenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 53318700
(3R)-1-[(Z)-4-phenyl-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid
CID 53318701
(3R)-1-[(Z)-4-(2-fluorophenyl)-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid
CID 53319863
(3R)-1-[4,4-bis(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid
CID 53321158
(3R)-1-[(E)-4-(2-ethylphenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid
CID 53321160
1-(4,4-Diphenylbut-3-enyl)-3-fluoropiperidine-3-carboxylic acid
CID 53321217
(3R)-1-[(Z)-4-(2-fluorophenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 53323981
(3R)-1-[(Z)-4-(2-ethylphenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid
CID 53325105

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,4-difluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(2,4-difluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid (CID 148635707) is 3-[4-[(2,4-difluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(2,4-difluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(2,4-difluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid is O=C(O)CCN1CCC(CC[C@@H]2CC2c2ccccc2)(Cc2ccc(F)cc2F)CC1.
What is the InChIKey of 3-[4-[(2,4-difluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid?
The InChIKey is NJAJSECXZNBKME-PPUHSXQSSA-N. The full InChI is InChI=1S/C26H31F2NO2/c27-22-7-6-21(24(28)17-22)18-26(11-14-29(15-12-26)13-9-25(30)31)10-8-20-16-23(20)19-4-2-1-3-5-19/h1-7,17,20,23H,8-16,18H2,(H,30,31)/t20-,23?/m1/s1.
What are the key properties of 3-[4-[(2,4-difluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid?
3-[4-[(2,4-difluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid has a molecular weight of 427.54 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,4-difluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 148635707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).