3-[1'-[[2,5-bis(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid

C29H31F6NO3 — CID 135154894

About 3-[1'-[[2,5-bis(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid

3-[1'-[[2,5-bis(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid (PubChem CID 135154894) has the molecular formula C29H31F6NO3 and a molecular weight of 555.56 g/mol. Its IUPAC name is 3-[1'-[[2,5-bis(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-[1'-[[2,5-bis(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid
• PubChem CID: 135154894
• Molecular Formula: C29H31F6NO3
• Molecular Weight: 555.56 g/mol
• Exact Mass: 555.22
• IUPAC Name: 3-[1'-[[2,5-bis(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid
• SMILES: CC(C(=O)O)C(c1ccc2c(c1)OC1(CC2)CCN(Cc2cc(C(F)(F)F)ccc2C(F)(F)F)CC1)C1CC1
• InChI: InChI=1S/C29H31F6NO3/c1-17(26(37)38)25(19-3-4-19)20-5-2-18-8-9-27(39-24(18)15-20)10-12-36(13-11-27)16-21-14-22(28(30,31)32)6-7-23(21)29(33,34)35/h2,5-7,14-15,17,19,25H,3-4,8-13,16H2,1H3,(H,37,38)
• InChIKey: VFBMQCFRYRWBMB-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.56
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[1'-[[2,5-bis(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid?

The IUPAC name of 3-[1'-[[2,5-bis(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid (CID 135154894) is 3-[1'-[[2,5-bis(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid.

What is the SMILES notation for 3-[1'-[[2,5-bis(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid?

The canonical SMILES for 3-[1'-[[2,5-bis(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid is CC(C(=O)O)C(c1ccc2c(c1)OC1(CC2)CCN(Cc2cc(C(F)(F)F)ccc2C(F)(F)F)CC1)C1CC1.

What is the InChIKey of 3-[1'-[[2,5-bis(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid?

The InChIKey is VFBMQCFRYRWBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F6NO3/c1-17(26(37)38)25(19-3-4-19)20-5-2-18-8-9-27(39-24(18)15-20)10-12-36(13-11-27)16-21-14-22(28(30,31)32)6-7-23(21)29(33,34)35/h2,5-7,14-15,17,19,25H,3-4,8-13,16H2,1H3,(H,37,38).

What are the key properties of 3-[1'-[[2,5-bis(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid?

3-[1'-[[2,5-bis(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid has a molecular weight of 555.56 g/mol, XLogP of 7.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1'-[[2,5-bis(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid is sourced from PubChem (CID 135154894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).