1'-tert-butyl-6-[2-fluoro-4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]

C25H32FNO3S — CID 172706735

IUPAC1'-tert-butyl-6-[2-fluoro-4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
SMILESCC(C)(C)N1CCC2(CCc3cc(-c4ccc(CS(C)(=O)=O)cc4F)ccc3O2)CC1
InChIInChI=1S/C25H32FNO3S/c1-24(2,3)27-13-11-25(12-14-27)10-9-20-16-19(6-8-23(20)30-25)21-7-5-18(15-22(21)26)17-31(4,28)29/h5-8,15-16H,9-14,17H2,1-4H3
InChIKeyDRLKYGYHIZNUQU-UHFFFAOYSA-N
MW445.60 g/mol
LogP5.00
Rot. Bonds3

About 1'-tert-butyl-6-[2-fluoro-4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]

1'-tert-butyl-6-[2-fluoro-4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine] (PubChem CID 172706735) has the molecular formula C25H32FNO3S and a molecular weight of 445.60 g/mol. Its IUPAC name is 1'-tert-butyl-6-[2-fluoro-4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine].

Molecular Properties

Compound Name1'-tert-butyl-6-[2-fluoro-4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
PubChem CID172706735
Molecular FormulaC25H32FNO3S
Molecular Weight445.60 g/mol
Exact Mass445.21
IUPAC Name1'-tert-butyl-6-[2-fluoro-4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
SMILESCC(C)(C)N1CCC2(CCc3cc(-c4ccc(CS(C)(=O)=O)cc4F)ccc3O2)CC1
InChIInChI=1S/C25H32FNO3S/c1-24(2,3)27-13-11-25(12-14-27)10-9-20-16-19(6-8-23(20)30-25)21-7-5-18(15-22(21)26)17-31(4,28)29/h5-8,15-16H,9-14,17H2,1-4H3
InChIKeyDRLKYGYHIZNUQU-UHFFFAOYSA-N
XLogP5.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.60
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-tert-butyl-6-[2-fluoro-4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]?
The IUPAC name of 1'-tert-butyl-6-[2-fluoro-4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine] (CID 172706735) is 1'-tert-butyl-6-[2-fluoro-4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine].
What is the SMILES notation for 1'-tert-butyl-6-[2-fluoro-4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]?
The canonical SMILES for 1'-tert-butyl-6-[2-fluoro-4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine] is CC(C)(C)N1CCC2(CCc3cc(-c4ccc(CS(C)(=O)=O)cc4F)ccc3O2)CC1.
What is the InChIKey of 1'-tert-butyl-6-[2-fluoro-4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]?
The InChIKey is DRLKYGYHIZNUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FNO3S/c1-24(2,3)27-13-11-25(12-14-27)10-9-20-16-19(6-8-23(20)30-25)21-7-5-18(15-22(21)26)17-31(4,28)29/h5-8,15-16H,9-14,17H2,1-4H3.
What are the key properties of 1'-tert-butyl-6-[2-fluoro-4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]?
1'-tert-butyl-6-[2-fluoro-4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine] has a molecular weight of 445.60 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-tert-butyl-6-[2-fluoro-4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine] is sourced from PubChem (CID 172706735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).