3-cyclopropyl-2-methyl-3-[1'-[2-(trifluoromethyl)-4-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid

C26H29F3N2O3 — CID 135154963

About 3-cyclopropyl-2-methyl-3-[1'-[2-(trifluoromethyl)-4-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid

3-cyclopropyl-2-methyl-3-[1'-[2-(trifluoromethyl)-4-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid (PubChem CID 135154963) has the molecular formula C26H29F3N2O3 and a molecular weight of 474.52 g/mol. Its IUPAC name is 3-cyclopropyl-2-methyl-3-[1'-[2-(trifluoromethyl)-4-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-cyclopropyl-2-methyl-3-[1'-[2-(trifluoromethyl)-4-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid
• PubChem CID: 135154963
• Molecular Formula: C26H29F3N2O3
• Molecular Weight: 474.52 g/mol
• Exact Mass: 474.21
• IUPAC Name: 3-cyclopropyl-2-methyl-3-[1'-[2-(trifluoromethyl)-4-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid
• SMILES: CC(C(=O)O)C(c1ccc2c(c1)OC1(CC2)CCN(c2ccnc(C(F)(F)F)c2)CC1)C1CC1
• InChI: InChI=1S/C26H29F3N2O3/c1-16(24(32)33)23(18-3-4-18)19-5-2-17-6-8-25(34-21(17)14-19)9-12-31(13-10-25)20-7-11-30-22(15-20)26(27,28)29/h2,5,7,11,14-16,18,23H,3-4,6,8-10,12-13H2,1H3,(H,32,33)
• InChIKey: WRYDQBSBVGTLHA-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.52
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-methyl-3-[1'-[2-(trifluoromethyl)-4-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid?

The IUPAC name of 3-cyclopropyl-2-methyl-3-[1'-[2-(trifluoromethyl)-4-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid (CID 135154963) is 3-cyclopropyl-2-methyl-3-[1'-[2-(trifluoromethyl)-4-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid.

What is the SMILES notation for 3-cyclopropyl-2-methyl-3-[1'-[2-(trifluoromethyl)-4-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid?

The canonical SMILES for 3-cyclopropyl-2-methyl-3-[1'-[2-(trifluoromethyl)-4-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid is CC(C(=O)O)C(c1ccc2c(c1)OC1(CC2)CCN(c2ccnc(C(F)(F)F)c2)CC1)C1CC1.

What is the InChIKey of 3-cyclopropyl-2-methyl-3-[1'-[2-(trifluoromethyl)-4-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid?

The InChIKey is WRYDQBSBVGTLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N2O3/c1-16(24(32)33)23(18-3-4-18)19-5-2-17-6-8-25(34-21(17)14-19)9-12-31(13-10-25)20-7-11-30-22(15-20)26(27,28)29/h2,5,7,11,14-16,18,23H,3-4,6,8-10,12-13H2,1H3,(H,32,33).

What are the key properties of 3-cyclopropyl-2-methyl-3-[1'-[2-(trifluoromethyl)-4-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid?

3-cyclopropyl-2-methyl-3-[1'-[2-(trifluoromethyl)-4-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid has a molecular weight of 474.52 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-2-methyl-3-[1'-[2-(trifluoromethyl)-4-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid is sourced from PubChem (CID 135154963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).