6-[4-(methylsulfonylmethyl)phenyl]-1'-(1,1,1-trifluoro-2-methylpropan-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]

C25H30F3NO3S — CID 172773635

IUPAC6-[4-(methylsulfonylmethyl)phenyl]-1'-(1,1,1-trifluoro-2-methylpropan-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]
SMILESCC(C)(N1CCC2(CCc3cc(-c4ccc(CS(C)(=O)=O)cc4)ccc3O2)CC1)C(F)(F)F
InChIInChI=1S/C25H30F3NO3S/c1-23(2,25(26,27)28)29-14-12-24(13-15-29)11-10-21-16-20(8-9-22(21)32-24)19-6-4-18(5-7-19)17-33(3,30)31/h4-9,16H,10-15,17H2,1-3H3
InChIKeyNHGQPXWTYVDUBP-UHFFFAOYSA-N
MW481.58 g/mol
LogP5.40
Rot. Bonds4

About 6-[4-(methylsulfonylmethyl)phenyl]-1'-(1,1,1-trifluoro-2-methylpropan-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]

6-[4-(methylsulfonylmethyl)phenyl]-1'-(1,1,1-trifluoro-2-methylpropan-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine] (PubChem CID 172773635) has the molecular formula C25H30F3NO3S and a molecular weight of 481.58 g/mol. Its IUPAC name is 6-[4-(methylsulfonylmethyl)phenyl]-1'-(1,1,1-trifluoro-2-methylpropan-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine].

Molecular Properties

Compound Name6-[4-(methylsulfonylmethyl)phenyl]-1'-(1,1,1-trifluoro-2-methylpropan-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]
PubChem CID172773635
Molecular FormulaC25H30F3NO3S
Molecular Weight481.58 g/mol
Exact Mass481.19
IUPAC Name6-[4-(methylsulfonylmethyl)phenyl]-1'-(1,1,1-trifluoro-2-methylpropan-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]
SMILESCC(C)(N1CCC2(CCc3cc(-c4ccc(CS(C)(=O)=O)cc4)ccc3O2)CC1)C(F)(F)F
InChIInChI=1S/C25H30F3NO3S/c1-23(2,25(26,27)28)29-14-12-24(13-15-29)11-10-21-16-20(8-9-22(21)32-24)19-6-4-18(5-7-19)17-33(3,30)31/h4-9,16H,10-15,17H2,1-3H3
InChIKeyNHGQPXWTYVDUBP-UHFFFAOYSA-N
XLogP5.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.58
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(methylsulfonylmethyl)phenyl]-1'-(1,1,1-trifluoro-2-methylpropan-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]?
The IUPAC name of 6-[4-(methylsulfonylmethyl)phenyl]-1'-(1,1,1-trifluoro-2-methylpropan-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine] (CID 172773635) is 6-[4-(methylsulfonylmethyl)phenyl]-1'-(1,1,1-trifluoro-2-methylpropan-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine].
What is the SMILES notation for 6-[4-(methylsulfonylmethyl)phenyl]-1'-(1,1,1-trifluoro-2-methylpropan-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]?
The canonical SMILES for 6-[4-(methylsulfonylmethyl)phenyl]-1'-(1,1,1-trifluoro-2-methylpropan-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine] is CC(C)(N1CCC2(CCc3cc(-c4ccc(CS(C)(=O)=O)cc4)ccc3O2)CC1)C(F)(F)F.
What is the InChIKey of 6-[4-(methylsulfonylmethyl)phenyl]-1'-(1,1,1-trifluoro-2-methylpropan-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]?
The InChIKey is NHGQPXWTYVDUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3NO3S/c1-23(2,25(26,27)28)29-14-12-24(13-15-29)11-10-21-16-20(8-9-22(21)32-24)19-6-4-18(5-7-19)17-33(3,30)31/h4-9,16H,10-15,17H2,1-3H3.
What are the key properties of 6-[4-(methylsulfonylmethyl)phenyl]-1'-(1,1,1-trifluoro-2-methylpropan-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]?
6-[4-(methylsulfonylmethyl)phenyl]-1'-(1,1,1-trifluoro-2-methylpropan-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine] has a molecular weight of 481.58 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(methylsulfonylmethyl)phenyl]-1'-(1,1,1-trifluoro-2-methylpropan-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine] is sourced from PubChem (CID 172773635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).