3-cyclopropyl-2-[3-(3-fluorophenyl)-4-[[4-[3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid

C32H42F4N4O2 — CID 18374707

About 3-cyclopropyl-2-[3-(3-fluorophenyl)-4-[[4-[3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid

3-cyclopropyl-2-[3-(3-fluorophenyl)-4-[[4-[3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid (PubChem CID 18374707) has the molecular formula C32H42F4N4O2 and a molecular weight of 590.71 g/mol. Its IUPAC name is 3-cyclopropyl-2-[3-(3-fluorophenyl)-4-[[4-[3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-cyclopropyl-2-[3-(3-fluorophenyl)-4-[[4-[3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
• PubChem CID: 18374707
• Molecular Formula: C32H42F4N4O2
• Molecular Weight: 590.71 g/mol
• Exact Mass: 590.32
• IUPAC Name: 3-cyclopropyl-2-[3-(3-fluorophenyl)-4-[[4-[3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
• SMILES: CN(CCCC1CCN(CC2CN(C(CC3CC3)C(=O)O)CC2c2cccc(F)c2)CC1)c1ccc(C(F)(F)F)cn1
• InChI: InChI=1S/C32H42F4N4O2/c1-38(30-10-9-26(18-37-30)32(34,35)36)13-3-4-22-11-14-39(15-12-22)19-25-20-40(29(31(41)42)16-23-7-8-23)21-28(25)24-5-2-6-27(33)17-24/h2,5-6,9-10,17-18,22-23,25,28-29H,3-4,7-8,11-16,19-21H2,1H3,(H,41,42)
• InChIKey: CKMOSCOJQFMMNM-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 59.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.71
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-[3-(3-fluorophenyl)-4-[[4-[3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?

The IUPAC name of 3-cyclopropyl-2-[3-(3-fluorophenyl)-4-[[4-[3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid (CID 18374707) is 3-cyclopropyl-2-[3-(3-fluorophenyl)-4-[[4-[3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid.

What is the SMILES notation for 3-cyclopropyl-2-[3-(3-fluorophenyl)-4-[[4-[3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?

The canonical SMILES for 3-cyclopropyl-2-[3-(3-fluorophenyl)-4-[[4-[3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid is CN(CCCC1CCN(CC2CN(C(CC3CC3)C(=O)O)CC2c2cccc(F)c2)CC1)c1ccc(C(F)(F)F)cn1.

What is the InChIKey of 3-cyclopropyl-2-[3-(3-fluorophenyl)-4-[[4-[3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?

The InChIKey is CKMOSCOJQFMMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42F4N4O2/c1-38(30-10-9-26(18-37-30)32(34,35)36)13-3-4-22-11-14-39(15-12-22)19-25-20-40(29(31(41)42)16-23-7-8-23)21-28(25)24-5-2-6-27(33)17-24/h2,5-6,9-10,17-18,22-23,25,28-29H,3-4,7-8,11-16,19-21H2,1H3,(H,41,42).

What are the key properties of 3-cyclopropyl-2-[3-(3-fluorophenyl)-4-[[4-[3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?

3-cyclopropyl-2-[3-(3-fluorophenyl)-4-[[4-[3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid has a molecular weight of 590.71 g/mol, XLogP of 6.14, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-2-[3-(3-fluorophenyl)-4-[[4-[3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 18374707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).