methyl 3-cyclopropyl-2-methyl-3-[1'-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate

C27H33F3N2O3S — CID 135155212

About methyl 3-cyclopropyl-2-methyl-3-[1'-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate

methyl 3-cyclopropyl-2-methyl-3-[1'-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate (PubChem CID 135155212) has the molecular formula C27H33F3N2O3S and a molecular weight of 522.63 g/mol. Its IUPAC name is methyl 3-cyclopropyl-2-methyl-3-[1'-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-cyclopropyl-2-methyl-3-[1'-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate
• PubChem CID: 135155212
• Molecular Formula: C27H33F3N2O3S
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.22
• IUPAC Name: methyl 3-cyclopropyl-2-methyl-3-[1'-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate
• SMILES: COC(=O)C(C)C(c1ccc2c(c1)OC1(CC2)CCN(Cc2sc(C)nc2C(F)(F)F)CC1)C1CC1
• InChI: InChI=1S/C27H33F3N2O3S/c1-16(25(33)34-3)23(19-5-6-19)20-7-4-18-8-9-26(35-21(18)14-20)10-12-32(13-11-26)15-22-24(27(28,29)30)31-17(2)36-22/h4,7,14,16,19,23H,5-6,8-13,15H2,1-3H3
• InChIKey: FBTSDHIUMBXKMT-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 51.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 3-cyclopropyl-2-methyl-3-[1'-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate (CID 135155212) is methyl 3-cyclopropyl-2-methyl-3-[1'-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate.

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

The canonical SMILES for methyl 3-cyclopropyl-2-methyl-3-[1'-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate is COC(=O)C(C)C(c1ccc2c(c1)OC1(CC2)CCN(Cc2sc(C)nc2C(F)(F)F)CC1)C1CC1.

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

The InChIKey is FBTSDHIUMBXKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N2O3S/c1-16(25(33)34-3)23(19-5-6-19)20-7-4-18-8-9-26(35-21(18)14-20)10-12-32(13-11-26)15-22-24(27(28,29)30)31-17(2)36-22/h4,7,14,16,19,23H,5-6,8-13,15H2,1-3H3.

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

methyl 3-cyclopropyl-2-methyl-3-[1'-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate has a molecular weight of 522.63 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-cyclopropyl-2-methyl-3-[1'-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate is sourced from PubChem (CID 135155212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).