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

C28H32FN3O2 — CID 118302837

IUPAC1-[[4-[(4-cyano-2-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
SMILESN#Cc1ccc(CC2(CN[C@@H]3CC3c3ccccc3)CCN(CC3(C(=O)O)CC3)CC2)c(F)c1
InChIInChI=1S/C28H32FN3O2/c29-24-14-20(17-30)6-7-22(24)16-27(18-31-25-15-23(25)21-4-2-1-3-5-21)10-12-32(13-11-27)19-28(8-9-28)26(33)34/h1-7,14,23,25,31H,8-13,15-16,18-19H2,(H,33,34)/t23?,25-/m1/s1
InChIKeyAJPMINVYMHDDMS-XSWBTSGESA-N
MW461.58 g/mol
LogP4.33
Rot. Bonds9

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

1-[[4-[(4-cyano-2-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 118302837) has the molecular formula C28H32FN3O2 and a molecular weight of 461.58 g/mol. Its IUPAC name is 1-[[4-[(4-cyano-2-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[(4-cyano-2-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
PubChem CID118302837
Molecular FormulaC28H32FN3O2
Molecular Weight461.58 g/mol
Exact Mass461.25
IUPAC Name1-[[4-[(4-cyano-2-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
SMILESN#Cc1ccc(CC2(CN[C@@H]3CC3c3ccccc3)CCN(CC3(C(=O)O)CC3)CC2)c(F)c1
InChIInChI=1S/C28H32FN3O2/c29-24-14-20(17-30)6-7-22(24)16-27(18-31-25-15-23(25)21-4-2-1-3-5-21)10-12-32(13-11-27)19-28(8-9-28)26(33)34/h1-7,14,23,25,31H,8-13,15-16,18-19H2,(H,33,34)/t23?,25-/m1/s1
InChIKeyAJPMINVYMHDDMS-XSWBTSGESA-N
XLogP4.33
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[4-[(4-cyano-2-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic 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
US10300051, Example 19
CID 118302887
US10300051, Example 8
CID 118302891
US10300051, Example 17
CID 118302892
US10300051, Example 20
CID 118302893
US10300051, Example 42
CID 118302897
US10300051, Example 18
CID 118302925
US10300051, Example 16
CID 118302927
US10717737, Example 74
CID 155883662
US9670210, Example 44 1-{[4-methyl-4-({[(1R,2S)-2-phenylcyclopropyl]amino}methyl)piperidin-1-yl]methyl}cyclopropanecarboxylic acid
CID 118302771

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(4-cyano-2-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[4-[(4-cyano-2-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid (CID 118302837) is 1-[[4-[(4-cyano-2-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-[(4-cyano-2-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[4-[(4-cyano-2-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid is N#Cc1ccc(CC2(CN[C@@H]3CC3c3ccccc3)CCN(CC3(C(=O)O)CC3)CC2)c(F)c1.
What is the InChIKey of 1-[[4-[(4-cyano-2-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is AJPMINVYMHDDMS-XSWBTSGESA-N. The full InChI is InChI=1S/C28H32FN3O2/c29-24-14-20(17-30)6-7-22(24)16-27(18-31-25-15-23(25)21-4-2-1-3-5-21)10-12-32(13-11-27)19-28(8-9-28)26(33)34/h1-7,14,23,25,31H,8-13,15-16,18-19H2,(H,33,34)/t23?,25-/m1/s1.
What are the key properties of 1-[[4-[(4-cyano-2-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid?
1-[[4-[(4-cyano-2-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 461.58 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(4-cyano-2-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 118302837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).