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

C31H38FN3O2 — CID 118319871

IUPAC1-[[4-[3-(4-cyano-2-fluorophenyl)propyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
SMILESN#Cc1ccc(CCCC2(CN[C@@H]3CC3c3ccccc3)CCN(CC3(C(=O)O)CCC3)CC2)c(F)c1
InChIInChI=1S/C31H38FN3O2/c32-27-18-23(20-33)9-10-25(27)8-4-11-30(21-34-28-19-26(28)24-6-2-1-3-7-24)14-16-35(17-15-30)22-31(29(36)37)12-5-13-31/h1-3,6-7,9-10,18,26,28,34H,4-5,8,11-17,19,21-22H2,(H,36,37)/t26?,28-/m1/s1
InChIKeyYMZDSDDZWHHUNH-SVNIRARHSA-N
MW503.66 g/mol
LogP5.50
Rot. Bonds11

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

1-[[4-[3-(4-cyano-2-fluorophenyl)propyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid (PubChem CID 118319871) has the molecular formula C31H38FN3O2 and a molecular weight of 503.66 g/mol. Its IUPAC name is 1-[[4-[3-(4-cyano-2-fluorophenyl)propyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[3-(4-cyano-2-fluorophenyl)propyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
PubChem CID118319871
Molecular FormulaC31H38FN3O2
Molecular Weight503.66 g/mol
Exact Mass503.29
IUPAC Name1-[[4-[3-(4-cyano-2-fluorophenyl)propyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
SMILESN#Cc1ccc(CCCC2(CN[C@@H]3CC3c3ccccc3)CCN(CC3(C(=O)O)CCC3)CC2)c(F)c1
InChIInChI=1S/C31H38FN3O2/c32-27-18-23(20-33)9-10-25(27)8-4-11-30(21-34-28-19-26(28)24-6-2-1-3-7-24)14-16-35(17-15-30)22-31(29(36)37)12-5-13-31/h1-3,6-7,9-10,18,26,28,34H,4-5,8,11-17,19,21-22H2,(H,36,37)/t26?,28-/m1/s1
InChIKeyYMZDSDDZWHHUNH-SVNIRARHSA-N
XLogP5.50
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.66
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-(4-cyano-2-fluorophenyl)propyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[4-[3-(4-cyano-2-fluorophenyl)propyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid (CID 118319871) is 1-[[4-[3-(4-cyano-2-fluorophenyl)propyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-[3-(4-cyano-2-fluorophenyl)propyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[4-[3-(4-cyano-2-fluorophenyl)propyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid is N#Cc1ccc(CCCC2(CN[C@@H]3CC3c3ccccc3)CCN(CC3(C(=O)O)CCC3)CC2)c(F)c1.
What is the InChIKey of 1-[[4-[3-(4-cyano-2-fluorophenyl)propyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is YMZDSDDZWHHUNH-SVNIRARHSA-N. The full InChI is InChI=1S/C31H38FN3O2/c32-27-18-23(20-33)9-10-25(27)8-4-11-30(21-34-28-19-26(28)24-6-2-1-3-7-24)14-16-35(17-15-30)22-31(29(36)37)12-5-13-31/h1-3,6-7,9-10,18,26,28,34H,4-5,8,11-17,19,21-22H2,(H,36,37)/t26?,28-/m1/s1.
What are the key properties of 1-[[4-[3-(4-cyano-2-fluorophenyl)propyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
1-[[4-[3-(4-cyano-2-fluorophenyl)propyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 503.66 g/mol, XLogP of 5.50, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-(4-cyano-2-fluorophenyl)propyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 118319871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).