(6-methylsulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-[4-(trifluoromethyl)phenyl]methanone

C22H22F3NO4S — CID 44583354

IUPAC(6-methylsulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-[4-(trifluoromethyl)phenyl]methanone
SMILESCS(=O)(=O)c1ccc2c(c1)CCC1(CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC1)O2
InChIInChI=1S/C22H22F3NO4S/c1-31(28,29)18-6-7-19-16(14-18)8-9-21(30-19)10-12-26(13-11-21)20(27)15-2-4-17(5-3-15)22(23,24)25/h2-7,14H,8-13H2,1H3
InChIKeyTXDIMDCQMFKIQP-UHFFFAOYSA-N
MW453.48 g/mol
LogP4.11
Rot. Bonds2

About (6-methylsulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-[4-(trifluoromethyl)phenyl]methanone

(6-methylsulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 44583354) has the molecular formula C22H22F3NO4S and a molecular weight of 453.48 g/mol. Its IUPAC name is (6-methylsulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(6-methylsulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-[4-(trifluoromethyl)phenyl]methanone
PubChem CID44583354
Molecular FormulaC22H22F3NO4S
Molecular Weight453.48 g/mol
Exact Mass453.12
IUPAC Name(6-methylsulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-[4-(trifluoromethyl)phenyl]methanone
SMILESCS(=O)(=O)c1ccc2c(c1)CCC1(CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC1)O2
InChIInChI=1S/C22H22F3NO4S/c1-31(28,29)18-6-7-19-16(14-18)8-9-21(30-19)10-12-26(13-11-21)20(27)15-2-4-17(5-3-15)22(23,24)25/h2-7,14H,8-13H2,1H3
InChIKeyTXDIMDCQMFKIQP-UHFFFAOYSA-N
XLogP4.11
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6-methylsulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (6-methylsulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-[4-(trifluoromethyl)phenyl]methanone (CID 44583354) is (6-methylsulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (6-methylsulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (6-methylsulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-[4-(trifluoromethyl)phenyl]methanone is CS(=O)(=O)c1ccc2c(c1)CCC1(CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC1)O2.
What is the InChIKey of (6-methylsulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is TXDIMDCQMFKIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO4S/c1-31(28,29)18-6-7-19-16(14-18)8-9-21(30-19)10-12-26(13-11-21)20(27)15-2-4-17(5-3-15)22(23,24)25/h2-7,14H,8-13H2,1H3.
What are the key properties of (6-methylsulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-[4-(trifluoromethyl)phenyl]methanone?
(6-methylsulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 453.48 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methylsulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 44583354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).