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

C26H30FN3O2 — CID 118302897

IUPAC3-[4-[(4-cyano-2-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
SMILESN#Cc1ccc(CC2(CN[C@@H]3CC3c3ccccc3)CCN(CCC(=O)O)CC2)c(F)c1
InChIInChI=1S/C26H30FN3O2/c27-23-14-19(17-28)6-7-21(23)16-26(9-12-30(13-10-26)11-8-25(31)32)18-29-24-15-22(24)20-4-2-1-3-5-20/h1-7,14,22,24,29H,8-13,15-16,18H2,(H,31,32)/t22?,24-/m1/s1
InChIKeyDSAJKTIWKOTUCT-SYIFMXBLSA-N
MW435.54 g/mol
LogP3.94
Rot. Bonds9

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

3-[4-[(4-cyano-2-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid (PubChem CID 118302897) has the molecular formula C26H30FN3O2 and a molecular weight of 435.54 g/mol. Its IUPAC name is 3-[4-[(4-cyano-2-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(4-cyano-2-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
PubChem CID118302897
Molecular FormulaC26H30FN3O2
Molecular Weight435.54 g/mol
Exact Mass435.23
IUPAC Name3-[4-[(4-cyano-2-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
SMILESN#Cc1ccc(CC2(CN[C@@H]3CC3c3ccccc3)CCN(CCC(=O)O)CC2)c(F)c1
InChIInChI=1S/C26H30FN3O2/c27-23-14-19(17-28)6-7-21(23)16-26(9-12-30(13-10-26)11-8-25(31)32)18-29-24-15-22(24)20-4-2-1-3-5-20/h1-7,14,22,24,29H,8-13,15-16,18H2,(H,31,32)/t22?,24-/m1/s1
InChIKeyDSAJKTIWKOTUCT-SYIFMXBLSA-N
XLogP3.94
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

US9994546, Example 53
CID 118297854
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 74 1-{[4-(4-cyano-2-fluorobenzyl)-4-({[(1R,2S)-2-phenylcyclopropyl]amino}methyl)piperidin-1-yl]methyl}cyclopropanecarboxylic acid
CID 118302837
US10300051, Example 13
CID 118302886
US10300051, Example 19
CID 118302887
US10300051, Example 8
CID 118302891
US10300051, Example 17
CID 118302892
US10300051, Example 20
CID 118302893
US10300051, Example 18
CID 118302925
US10300051, Example 16
CID 118302927
US9670210, Example 57 1-{[4-(3-cyanobenzyl)-4-({[(1R,2S)-2-phenylcyclopropyl]amino}methyl)piperidin-1-yl]methyl}cyclobutanecarboxylic acid
CID 118302781

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-cyano-2-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(4-cyano-2-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid (CID 118302897) is 3-[4-[(4-cyano-2-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(4-cyano-2-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(4-cyano-2-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid is N#Cc1ccc(CC2(CN[C@@H]3CC3c3ccccc3)CCN(CCC(=O)O)CC2)c(F)c1.
What is the InChIKey of 3-[4-[(4-cyano-2-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid?
The InChIKey is DSAJKTIWKOTUCT-SYIFMXBLSA-N. The full InChI is InChI=1S/C26H30FN3O2/c27-23-14-19(17-28)6-7-21(23)16-26(9-12-30(13-10-26)11-8-25(31)32)18-29-24-15-22(24)20-4-2-1-3-5-20/h1-7,14,22,24,29H,8-13,15-16,18H2,(H,31,32)/t22?,24-/m1/s1.
What are the key properties of 3-[4-[(4-cyano-2-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid?
3-[4-[(4-cyano-2-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid has a molecular weight of 435.54 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-cyano-2-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 118302897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).