3-cyclobutyl-2-[3-(3-methylphenyl)-4-[[4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid

C32H43F3N4O2 — CID 20672650

About 3-cyclobutyl-2-[3-(3-methylphenyl)-4-[[4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid

3-cyclobutyl-2-[3-(3-methylphenyl)-4-[[4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid (PubChem CID 20672650) has the molecular formula C32H43F3N4O2 and a molecular weight of 572.72 g/mol. Its IUPAC name is 3-cyclobutyl-2-[3-(3-methylphenyl)-4-[[4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-cyclobutyl-2-[3-(3-methylphenyl)-4-[[4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
• PubChem CID: 20672650
• Molecular Formula: C32H43F3N4O2
• Molecular Weight: 572.72 g/mol
• Exact Mass: 572.33
• IUPAC Name: 3-cyclobutyl-2-[3-(3-methylphenyl)-4-[[4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
• SMILES: Cc1cccc(C2CN(C(CC3CCC3)C(=O)O)CC2CN2CCC(CCCc3nccc(C(F)(F)F)n3)CC2)c1
• InChI: InChI=1S/C32H43F3N4O2/c1-22-5-2-9-25(17-22)27-21-39(28(31(40)41)18-24-7-3-8-24)20-26(27)19-38-15-12-23(13-16-38)6-4-10-30-36-14-11-29(37-30)32(33,34)35/h2,5,9,11,14,17,23-24,26-28H,3-4,6-8,10,12-13,15-16,18-21H2,1H3,(H,40,41)
• InChIKey: SSHVXYGPOSWUEV-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 69.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.72
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-2-[3-(3-methylphenyl)-4-[[4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?

The IUPAC name of 3-cyclobutyl-2-[3-(3-methylphenyl)-4-[[4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid (CID 20672650) is 3-cyclobutyl-2-[3-(3-methylphenyl)-4-[[4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid.

What is the SMILES notation for 3-cyclobutyl-2-[3-(3-methylphenyl)-4-[[4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?

The canonical SMILES for 3-cyclobutyl-2-[3-(3-methylphenyl)-4-[[4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid is Cc1cccc(C2CN(C(CC3CCC3)C(=O)O)CC2CN2CCC(CCCc3nccc(C(F)(F)F)n3)CC2)c1.

What is the InChIKey of 3-cyclobutyl-2-[3-(3-methylphenyl)-4-[[4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?

The InChIKey is SSHVXYGPOSWUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43F3N4O2/c1-22-5-2-9-25(17-22)27-21-39(28(31(40)41)18-24-7-3-8-24)20-26(27)19-38-15-12-23(13-16-38)6-4-10-30-36-14-11-29(37-30)32(33,34)35/h2,5,9,11,14,17,23-24,26-28H,3-4,6-8,10,12-13,15-16,18-21H2,1H3,(H,40,41).

What are the key properties of 3-cyclobutyl-2-[3-(3-methylphenyl)-4-[[4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?

3-cyclobutyl-2-[3-(3-methylphenyl)-4-[[4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid has a molecular weight of 572.72 g/mol, XLogP of 6.20, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclobutyl-2-[3-(3-methylphenyl)-4-[[4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 20672650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).