4-[4-[3-(1,1-difluoroethyl)phenyl]sulfonylcyclohepta-1,3,6-trien-1-yl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]butan-1-one

C24H21F5N2O3S — CID 123976606

IUPAC4-[4-[3-(1,1-difluoroethyl)phenyl]sulfonylcyclohepta-1,3,6-trien-1-yl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]butan-1-one
SMILESCC(F)(F)c1cccc(S(=O)(=O)C2=CC=C(CCCC(=O)c3ccnc(C(F)(F)F)n3)C=CC2)c1
InChIInChI=1S/C24H21F5N2O3S/c1-23(25,26)17-7-4-9-19(15-17)35(33,34)18-8-2-5-16(11-12-18)6-3-10-21(32)20-13-14-30-22(31-20)24(27,28)29/h2,4-5,7,9,11-15H,3,6,8,10H2,1H3
InChIKeyUNTDKOHTSBFABZ-UHFFFAOYSA-N
MW512.50 g/mol
LogP6.20
Rot. Bonds8

About 4-[4-[3-(1,1-difluoroethyl)phenyl]sulfonylcyclohepta-1,3,6-trien-1-yl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]butan-1-one

4-[4-[3-(1,1-difluoroethyl)phenyl]sulfonylcyclohepta-1,3,6-trien-1-yl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]butan-1-one (PubChem CID 123976606) has the molecular formula C24H21F5N2O3S and a molecular weight of 512.50 g/mol. Its IUPAC name is 4-[4-[3-(1,1-difluoroethyl)phenyl]sulfonylcyclohepta-1,3,6-trien-1-yl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]butan-1-one.

Molecular Properties

Compound Name4-[4-[3-(1,1-difluoroethyl)phenyl]sulfonylcyclohepta-1,3,6-trien-1-yl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]butan-1-one
PubChem CID123976606
Molecular FormulaC24H21F5N2O3S
Molecular Weight512.50 g/mol
Exact Mass512.12
IUPAC Name4-[4-[3-(1,1-difluoroethyl)phenyl]sulfonylcyclohepta-1,3,6-trien-1-yl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]butan-1-one
SMILESCC(F)(F)c1cccc(S(=O)(=O)C2=CC=C(CCCC(=O)c3ccnc(C(F)(F)F)n3)C=CC2)c1
InChIInChI=1S/C24H21F5N2O3S/c1-23(25,26)17-7-4-9-19(15-17)35(33,34)18-8-2-5-16(11-12-18)6-3-10-21(32)20-13-14-30-22(31-20)24(27,28)29/h2,4-5,7,9,11-15H,3,6,8,10H2,1H3
InChIKeyUNTDKOHTSBFABZ-UHFFFAOYSA-N
XLogP6.20
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.50
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(1,1-difluoroethyl)phenyl]sulfonylcyclohepta-1,3,6-trien-1-yl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]butan-1-one?
The IUPAC name of 4-[4-[3-(1,1-difluoroethyl)phenyl]sulfonylcyclohepta-1,3,6-trien-1-yl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]butan-1-one (CID 123976606) is 4-[4-[3-(1,1-difluoroethyl)phenyl]sulfonylcyclohepta-1,3,6-trien-1-yl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]butan-1-one.
What is the SMILES notation for 4-[4-[3-(1,1-difluoroethyl)phenyl]sulfonylcyclohepta-1,3,6-trien-1-yl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]butan-1-one?
The canonical SMILES for 4-[4-[3-(1,1-difluoroethyl)phenyl]sulfonylcyclohepta-1,3,6-trien-1-yl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]butan-1-one is CC(F)(F)c1cccc(S(=O)(=O)C2=CC=C(CCCC(=O)c3ccnc(C(F)(F)F)n3)C=CC2)c1.
What is the InChIKey of 4-[4-[3-(1,1-difluoroethyl)phenyl]sulfonylcyclohepta-1,3,6-trien-1-yl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]butan-1-one?
The InChIKey is UNTDKOHTSBFABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F5N2O3S/c1-23(25,26)17-7-4-9-19(15-17)35(33,34)18-8-2-5-16(11-12-18)6-3-10-21(32)20-13-14-30-22(31-20)24(27,28)29/h2,4-5,7,9,11-15H,3,6,8,10H2,1H3.
What are the key properties of 4-[4-[3-(1,1-difluoroethyl)phenyl]sulfonylcyclohepta-1,3,6-trien-1-yl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]butan-1-one?
4-[4-[3-(1,1-difluoroethyl)phenyl]sulfonylcyclohepta-1,3,6-trien-1-yl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]butan-1-one has a molecular weight of 512.50 g/mol, XLogP of 6.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(1,1-difluoroethyl)phenyl]sulfonylcyclohepta-1,3,6-trien-1-yl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]butan-1-one is sourced from PubChem (CID 123976606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).