3-[[6-[1'-(1,1,1-trifluoro-2-methylpropan-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]-3-pyridinyl]methylsulfonyl]propan-1-ol

C26H33F3N2O4S — CID 172861180

About 3-[[6-[1'-(1,1,1-trifluoro-2-methylpropan-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]-3-pyridinyl]methylsulfonyl]propan-1-ol

3-[[6-[1'-(1,1,1-trifluoro-2-methylpropan-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]-3-pyridinyl]methylsulfonyl]propan-1-ol (PubChem CID 172861180) has the molecular formula C26H33F3N2O4S and a molecular weight of 526.62 g/mol. Its IUPAC name is 3-[[6-[1'-(1,1,1-trifluoro-2-methylpropan-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]-3-pyridinyl]methylsulfonyl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[[6-[1'-(1,1,1-trifluoro-2-methylpropan-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]-3-pyridinyl]methylsulfonyl]propan-1-ol
• PubChem CID: 172861180
• Molecular Formula: C26H33F3N2O4S
• Molecular Weight: 526.62 g/mol
• Exact Mass: 526.21
• IUPAC Name: 3-[[6-[1'-(1,1,1-trifluoro-2-methylpropan-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]-3-pyridinyl]methylsulfonyl]propan-1-ol
• SMILES: CC(C)(N1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)CCCO)cn4)ccc3O2)CC1)C(F)(F)F
• InChI: InChI=1S/C26H33F3N2O4S/c1-24(2,26(27,28)29)31-12-10-25(11-13-31)9-8-21-16-20(5-7-23(21)35-25)22-6-4-19(17-30-22)18-36(33,34)15-3-14-32/h4-7,16-17,32H,3,8-15,18H2,1-2H3
• InChIKey: ZJKARBIRBSYAOK-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.62
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[1'-(1,1,1-trifluoro-2-methylpropan-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]-3-pyridinyl]methylsulfonyl]propan-1-ol?

The IUPAC name of 3-[[6-[1'-(1,1,1-trifluoro-2-methylpropan-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]-3-pyridinyl]methylsulfonyl]propan-1-ol (CID 172861180) is 3-[[6-[1'-(1,1,1-trifluoro-2-methylpropan-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]-3-pyridinyl]methylsulfonyl]propan-1-ol.

What is the SMILES notation for 3-[[6-[1'-(1,1,1-trifluoro-2-methylpropan-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]-3-pyridinyl]methylsulfonyl]propan-1-ol?

The canonical SMILES for 3-[[6-[1'-(1,1,1-trifluoro-2-methylpropan-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]-3-pyridinyl]methylsulfonyl]propan-1-ol is CC(C)(N1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)CCCO)cn4)ccc3O2)CC1)C(F)(F)F.

What is the InChIKey of 3-[[6-[1'-(1,1,1-trifluoro-2-methylpropan-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]-3-pyridinyl]methylsulfonyl]propan-1-ol?

The InChIKey is ZJKARBIRBSYAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N2O4S/c1-24(2,26(27,28)29)31-12-10-25(11-13-31)9-8-21-16-20(5-7-23(21)35-25)22-6-4-19(17-30-22)18-36(33,34)15-3-14-32/h4-7,16-17,32H,3,8-15,18H2,1-2H3.

What are the key properties of 3-[[6-[1'-(1,1,1-trifluoro-2-methylpropan-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]-3-pyridinyl]methylsulfonyl]propan-1-ol?

3-[[6-[1'-(1,1,1-trifluoro-2-methylpropan-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]-3-pyridinyl]methylsulfonyl]propan-1-ol has a molecular weight of 526.62 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[1'-(1,1,1-trifluoro-2-methylpropan-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]-3-pyridinyl]methylsulfonyl]propan-1-ol is sourced from PubChem (CID 172861180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).