1'-tert-butyl-6-[4-[3-(3,3-difluoropyrrolidin-1-yl)propylsulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]

C₃₁H₄₂F₂N₂O₃S — CID 172727075

About 1'-tert-butyl-6-[4-[3-(3,3-difluoropyrrolidin-1-yl)propylsulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]

1'-tert-butyl-6-[4-[3-(3,3-difluoropyrrolidin-1-yl)propylsulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine] (PubChem CID 172727075) has the molecular formula C₃₁H₄₂F₂N₂O₃S and a molecular weight of 560.75 g/mol. Its IUPAC name is 1'-tert-butyl-6-[4-[3-(3,3-difluoropyrrolidin-1-yl)propylsulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine].

Molecular Properties

• Compound Name: 1'-tert-butyl-6-[4-[3-(3,3-difluoropyrrolidin-1-yl)propylsulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
• PubChem CID: 172727075
• Molecular Formula: C₃₁H₄₂F₂N₂O₃S
• Molecular Weight: 560.75 g/mol
• Exact Mass: 560.29
• IUPAC Name: 1'-tert-butyl-6-[4-[3-(3,3-difluoropyrrolidin-1-yl)propylsulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
• SMILES: CC(C)(C)N1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)CCCN5CCC(F)(F)C5)cc4)ccc3O2)CC1
• InChI: InChI=1S/C31H42F2N2O3S/c1-29(2,3)35-18-13-30(14-19-35)12-11-27-21-26(9-10-28(27)38-30)25-7-5-24(6-8-25)22-39(36,37)20-4-16-34-17-15-31(32,33)23-34/h5-10,21H,4,11-20,22-23H2,1-3H3
• InChIKey: HHESAQUDAPFIMR-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 49.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.75
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1'-tert-butyl-6-[4-[3-(3,3-difluoropyrrolidin-1-yl)propylsulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]?

The IUPAC name of 1'-tert-butyl-6-[4-[3-(3,3-difluoropyrrolidin-1-yl)propylsulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine] (CID 172727075) is 1'-tert-butyl-6-[4-[3-(3,3-difluoropyrrolidin-1-yl)propylsulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine].

What is the SMILES notation for 1'-tert-butyl-6-[4-[3-(3,3-difluoropyrrolidin-1-yl)propylsulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]?

The canonical SMILES for 1'-tert-butyl-6-[4-[3-(3,3-difluoropyrrolidin-1-yl)propylsulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine] is CC(C)(C)N1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)CCCN5CCC(F)(F)C5)cc4)ccc3O2)CC1.

What is the InChIKey of 1'-tert-butyl-6-[4-[3-(3,3-difluoropyrrolidin-1-yl)propylsulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]?

The InChIKey is HHESAQUDAPFIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42F2N2O3S/c1-29(2,3)35-18-13-30(14-19-35)12-11-27-21-26(9-10-28(27)38-30)25-7-5-24(6-8-25)22-39(36,37)20-4-16-34-17-15-31(32,33)23-34/h5-10,21H,4,11-20,22-23H2,1-3H3.

What are the key properties of 1'-tert-butyl-6-[4-[3-(3,3-difluoropyrrolidin-1-yl)propylsulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]?

1'-tert-butyl-6-[4-[3-(3,3-difluoropyrrolidin-1-yl)propylsulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine] has a molecular weight of 560.75 g/mol, XLogP of 5.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-tert-butyl-6-[4-[3-(3,3-difluoropyrrolidin-1-yl)propylsulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine] is sourced from PubChem (CID 172727075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 172727075 — identifiers, structure, computed properties (public domain)

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