(4,4-difluorocyclohexyl) 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate

C28H33F2NO5S — CID 71618407

IUPAC(4,4-difluorocyclohexyl) 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESCS(=O)(=O)Cc1ccc(-c2ccc3c(c2)CCC2(CCN(C(=O)OC4CCC(F)(F)CC4)CC2)O3)cc1
InChIInChI=1S/C28H33F2NO5S/c1-37(33,34)19-20-2-4-21(5-3-20)22-6-7-25-23(18-22)8-11-27(36-25)14-16-31(17-15-27)26(32)35-24-9-12-28(29,30)13-10-24/h2-7,18,24H,8-17,19H2,1H3
InChIKeyHICQTHDTOLNOEF-UHFFFAOYSA-N
MW533.64 g/mol
LogP5.77
Rot. Bonds4

About (4,4-difluorocyclohexyl) 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate

(4,4-difluorocyclohexyl) 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 71618407) has the molecular formula C28H33F2NO5S and a molecular weight of 533.64 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl) 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Name(4,4-difluorocyclohexyl) 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
PubChem CID71618407
Molecular FormulaC28H33F2NO5S
Molecular Weight533.64 g/mol
Exact Mass533.20
IUPAC Name(4,4-difluorocyclohexyl) 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESCS(=O)(=O)Cc1ccc(-c2ccc3c(c2)CCC2(CCN(C(=O)OC4CCC(F)(F)CC4)CC2)O3)cc1
InChIInChI=1S/C28H33F2NO5S/c1-37(33,34)19-20-2-4-21(5-3-20)22-6-7-25-23(18-22)8-11-27(36-25)14-16-31(17-15-27)26(32)35-24-9-12-28(29,30)13-10-24/h2-7,18,24H,8-17,19H2,1H3
InChIKeyHICQTHDTOLNOEF-UHFFFAOYSA-N
XLogP5.77
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.64
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluorocyclohexyl) 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of (4,4-difluorocyclohexyl) 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (CID 71618407) is (4,4-difluorocyclohexyl) 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for (4,4-difluorocyclohexyl) 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for (4,4-difluorocyclohexyl) 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is CS(=O)(=O)Cc1ccc(-c2ccc3c(c2)CCC2(CCN(C(=O)OC4CCC(F)(F)CC4)CC2)O3)cc1.
What is the InChIKey of (4,4-difluorocyclohexyl) 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is HICQTHDTOLNOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2NO5S/c1-37(33,34)19-20-2-4-21(5-3-20)22-6-7-25-23(18-22)8-11-27(36-25)14-16-31(17-15-27)26(32)35-24-9-12-28(29,30)13-10-24/h2-7,18,24H,8-17,19H2,1H3.
What are the key properties of (4,4-difluorocyclohexyl) 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
(4,4-difluorocyclohexyl) 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 533.64 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluorocyclohexyl) 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 71618407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).