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

C31H34F3NO3S — CID 172865503

IUPAC6-[4-(benzylsulfonylmethyl)phenyl]-1'-(1,1,1-trifluoro-2-methylpropan-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]
SMILESCC(C)(N1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)Cc5ccccc5)cc4)ccc3O2)CC1)C(F)(F)F
InChIInChI=1S/C31H34F3NO3S/c1-29(2,31(32,33)34)35-18-16-30(17-19-35)15-14-27-20-26(12-13-28(27)38-30)25-10-8-24(9-11-25)22-39(36,37)21-23-6-4-3-5-7-23/h3-13,20H,14-19,21-22H2,1-2H3
InChIKeyZXWLMWROIDYHBD-UHFFFAOYSA-N
MW557.68 g/mol
LogP6.97
Rot. Bonds6

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

6-[4-(benzylsulfonylmethyl)phenyl]-1'-(1,1,1-trifluoro-2-methylpropan-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine] (PubChem CID 172865503) has the molecular formula C31H34F3NO3S and a molecular weight of 557.68 g/mol. Its IUPAC name is 6-[4-(benzylsulfonylmethyl)phenyl]-1'-(1,1,1-trifluoro-2-methylpropan-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine].

Molecular Properties

Compound Name6-[4-(benzylsulfonylmethyl)phenyl]-1'-(1,1,1-trifluoro-2-methylpropan-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]
PubChem CID172865503
Molecular FormulaC31H34F3NO3S
Molecular Weight557.68 g/mol
Exact Mass557.22
IUPAC Name6-[4-(benzylsulfonylmethyl)phenyl]-1'-(1,1,1-trifluoro-2-methylpropan-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]
SMILESCC(C)(N1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)Cc5ccccc5)cc4)ccc3O2)CC1)C(F)(F)F
InChIInChI=1S/C31H34F3NO3S/c1-29(2,31(32,33)34)35-18-16-30(17-19-35)15-14-27-20-26(12-13-28(27)38-30)25-10-8-24(9-11-25)22-39(36,37)21-23-6-4-3-5-7-23/h3-13,20H,14-19,21-22H2,1-2H3
InChIKeyZXWLMWROIDYHBD-UHFFFAOYSA-N
XLogP6.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.68
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[4-(benzylsulfonylmethyl)phenyl]-1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172738250
6-[4-(methylsulfonylmethyl)phenyl]-1'-(1,1,1-trifluoro-2-methylpropan-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172773635
6-[4-(benzylsulfonylmethyl)phenyl]-1'-(3,3,4,4,4-pentafluorobutyl)spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172714840
6-[5-(benzylsulfonylmethyl)-2-pyridinyl]-1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172786610
1'-tert-butyl-6-[4-[(3-methyloxetan-3-yl)methylsulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172695405
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
1'-benzyl-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172686393
1'-tert-butyl-6-[4-[3-(3,3-difluoropyrrolidin-1-yl)propylsulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172727075
1'-(2,2-dimethylpropyl)-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172838421
tert-butyl 4-[6-[4-(benzylsulfonylmethyl)phenyl]-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-2'-yl]piperidine-1-carboxylate
CID 172838539
1'-tert-butyl-6-[5-(3,3,3-trifluoropropylsulfonylmethyl)-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172808352
1'-tert-butyl-7-fluoro-6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172860091

Frequently Asked Questions

What is the IUPAC name of 6-[4-(benzylsulfonylmethyl)phenyl]-1'-(1,1,1-trifluoro-2-methylpropan-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]?
The IUPAC name of 6-[4-(benzylsulfonylmethyl)phenyl]-1'-(1,1,1-trifluoro-2-methylpropan-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine] (CID 172865503) is 6-[4-(benzylsulfonylmethyl)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-(benzylsulfonylmethyl)phenyl]-1'-(1,1,1-trifluoro-2-methylpropan-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]?
The canonical SMILES for 6-[4-(benzylsulfonylmethyl)phenyl]-1'-(1,1,1-trifluoro-2-methylpropan-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine] is CC(C)(N1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)Cc5ccccc5)cc4)ccc3O2)CC1)C(F)(F)F.
What is the InChIKey of 6-[4-(benzylsulfonylmethyl)phenyl]-1'-(1,1,1-trifluoro-2-methylpropan-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]?
The InChIKey is ZXWLMWROIDYHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3NO3S/c1-29(2,31(32,33)34)35-18-16-30(17-19-35)15-14-27-20-26(12-13-28(27)38-30)25-10-8-24(9-11-25)22-39(36,37)21-23-6-4-3-5-7-23/h3-13,20H,14-19,21-22H2,1-2H3.
What are the key properties of 6-[4-(benzylsulfonylmethyl)phenyl]-1'-(1,1,1-trifluoro-2-methylpropan-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]?
6-[4-(benzylsulfonylmethyl)phenyl]-1'-(1,1,1-trifluoro-2-methylpropan-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine] has a molecular weight of 557.68 g/mol, XLogP of 6.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(benzylsulfonylmethyl)phenyl]-1'-(1,1,1-trifluoro-2-methylpropan-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine] is sourced from PubChem (CID 172865503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).