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

C25H30F2N2O2 — CID 118302925

IUPAC3-[4-[(2,4-difluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC(CN[C@@H]2CC2c2ccccc2)(Cc2ccc(F)cc2F)CC1
InChIInChI=1S/C25H30F2N2O2/c26-20-7-6-19(22(27)14-20)16-25(9-12-29(13-10-25)11-8-24(30)31)17-28-23-15-21(23)18-4-2-1-3-5-18/h1-7,14,21,23,28H,8-13,15-17H2,(H,30,31)/t21?,23-/m1/s1
InChIKeyGTNVHYPJLJGNST-JFGZAKSSSA-N
MW428.52 g/mol
LogP4.21
Rot. Bonds9

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

3-[4-[(2,4-difluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid (PubChem CID 118302925) has the molecular formula C25H30F2N2O2 and a molecular weight of 428.52 g/mol. Its IUPAC name is 3-[4-[(2,4-difluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2,4-difluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
PubChem CID118302925
Molecular FormulaC25H30F2N2O2
Molecular Weight428.52 g/mol
Exact Mass428.23
IUPAC Name3-[4-[(2,4-difluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC(CN[C@@H]2CC2c2ccccc2)(Cc2ccc(F)cc2F)CC1
InChIInChI=1S/C25H30F2N2O2/c26-20-7-6-19(22(27)14-20)16-25(9-12-29(13-10-25)11-8-24(30)31)17-28-23-15-21(23)18-4-2-1-3-5-18/h1-7,14,21,23,28H,8-13,15-17H2,(H,30,31)/t21?,23-/m1/s1
InChIKeyGTNVHYPJLJGNST-JFGZAKSSSA-N
XLogP4.21
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-[3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(3,3,3-trifluoropropyl)azetidin-3-yl]acetic acid
CID 118292440
US9994546, Example 53
CID 118297854
US9994546, Example 130
CID 118297937
US9670210, Example 63 1-{[4-({[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino}methyl)-4-(methoxymethyl)piperidin-1-yl]methyl}cyclobutanecarboxylic acid
CID 118302748
US9670210, Example 31 1-{[4-(4-fluorobenzyl)-4-({[(1R,2S)-2-phenylcyclopropyl]amino}methyl)piperidin-1-yl]methyl}cyclopropanecarboxylic acid
CID 118302786
US9670210, Example 32 1-{[4-(4-fluorobenzyl)-4-({[(1R,2S)-2-phenylcyclopropyl]amino}methyl)piperidin-1-yl]methyl}cyclobutanecarboxylic acid
CID 118302792
US9670210, Example 65 1-{[4-({[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino}methyl)-4-(methoxymethyl)piperidin-1-yl]methyl}cyclobutanecarboxylic acid
CID 118302795
US9670210, Example 74 1-{[4-(4-cyano-2-fluorobenzyl)-4-({[(1R,2S)-2-phenylcyclopropyl]amino}methyl)piperidin-1-yl]methyl}cyclopropanecarboxylic acid
CID 118302837
US9670210, Example 64 1-{[4-({[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]amino}methyl)-4-(methoxymethyl)piperidin-1-yl]methyl}cyclobutanecarboxylic acid
CID 118302840
US10300051, Example 13
CID 118302886
US10300051, Example 19
CID 118302887
US10300051, Example 9
CID 118302888

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,4-difluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(2,4-difluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid (CID 118302925) is 3-[4-[(2,4-difluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(2,4-difluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(2,4-difluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid is O=C(O)CCN1CCC(CN[C@@H]2CC2c2ccccc2)(Cc2ccc(F)cc2F)CC1.
What is the InChIKey of 3-[4-[(2,4-difluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid?
The InChIKey is GTNVHYPJLJGNST-JFGZAKSSSA-N. The full InChI is InChI=1S/C25H30F2N2O2/c26-20-7-6-19(22(27)14-20)16-25(9-12-29(13-10-25)11-8-24(30)31)17-28-23-15-21(23)18-4-2-1-3-5-18/h1-7,14,21,23,28H,8-13,15-17H2,(H,30,31)/t21?,23-/m1/s1.
What are the key properties of 3-[4-[(2,4-difluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid?
3-[4-[(2,4-difluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid has a molecular weight of 428.52 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,4-difluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 118302925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).