1-[(4aR,10bR)-7,10-difluoro-10b-[4-(trifluoromethyl)phenyl]sulfonyl-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]pentan-1-one

C24H24F5NO4S — CID 58950675

IUPAC1-[(4aR,10bR)-7,10-difluoro-10b-[4-(trifluoromethyl)phenyl]sulfonyl-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]pentan-1-one
SMILESCCCCC(=O)N1CCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIInChI=1S/C24H24F5NO4S/c1-2-3-5-20(31)30-13-4-12-23(19(30)14-34-22-18(26)11-10-17(25)21(22)23)35(32,33)16-8-6-15(7-9-16)24(27,28)29/h6-11,19H,2-5,12-14H2,1H3/t19-,23+/m1/s1
InChIKeyDUAFPIVHMZVPFK-XXBNENTESA-N
MW517.52 g/mol
LogP5.23
Rot. Bonds5

About 1-[(4aR,10bR)-7,10-difluoro-10b-[4-(trifluoromethyl)phenyl]sulfonyl-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]pentan-1-one

1-[(4aR,10bR)-7,10-difluoro-10b-[4-(trifluoromethyl)phenyl]sulfonyl-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]pentan-1-one (PubChem CID 58950675) has the molecular formula C24H24F5NO4S and a molecular weight of 517.52 g/mol. Its IUPAC name is 1-[(4aR,10bR)-7,10-difluoro-10b-[4-(trifluoromethyl)phenyl]sulfonyl-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]pentan-1-one.

Molecular Properties

Compound Name1-[(4aR,10bR)-7,10-difluoro-10b-[4-(trifluoromethyl)phenyl]sulfonyl-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]pentan-1-one
PubChem CID58950675
Molecular FormulaC24H24F5NO4S
Molecular Weight517.52 g/mol
Exact Mass517.13
IUPAC Name1-[(4aR,10bR)-7,10-difluoro-10b-[4-(trifluoromethyl)phenyl]sulfonyl-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]pentan-1-one
SMILESCCCCC(=O)N1CCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIInChI=1S/C24H24F5NO4S/c1-2-3-5-20(31)30-13-4-12-23(19(30)14-34-22-18(26)11-10-17(25)21(22)23)35(32,33)16-8-6-15(7-9-16)24(27,28)29/h6-11,19H,2-5,12-14H2,1H3/t19-,23+/m1/s1
InChIKeyDUAFPIVHMZVPFK-XXBNENTESA-N
XLogP5.23
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.52
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(4aR,10bR)-7,10-difluoro-10b-[4-(trifluoromethyl)phenyl]sulfonyl-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]pentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,10bR)-7,10-difluoro-10b-[4-(trifluoromethyl)phenyl]sulfonyl-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]pentan-1-one?
The IUPAC name of 1-[(4aR,10bR)-7,10-difluoro-10b-[4-(trifluoromethyl)phenyl]sulfonyl-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]pentan-1-one (CID 58950675) is 1-[(4aR,10bR)-7,10-difluoro-10b-[4-(trifluoromethyl)phenyl]sulfonyl-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]pentan-1-one.
What is the SMILES notation for 1-[(4aR,10bR)-7,10-difluoro-10b-[4-(trifluoromethyl)phenyl]sulfonyl-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]pentan-1-one?
The canonical SMILES for 1-[(4aR,10bR)-7,10-difluoro-10b-[4-(trifluoromethyl)phenyl]sulfonyl-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]pentan-1-one is CCCCC(=O)N1CCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@H]12.
What is the InChIKey of 1-[(4aR,10bR)-7,10-difluoro-10b-[4-(trifluoromethyl)phenyl]sulfonyl-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]pentan-1-one?
The InChIKey is DUAFPIVHMZVPFK-XXBNENTESA-N. The full InChI is InChI=1S/C24H24F5NO4S/c1-2-3-5-20(31)30-13-4-12-23(19(30)14-34-22-18(26)11-10-17(25)21(22)23)35(32,33)16-8-6-15(7-9-16)24(27,28)29/h6-11,19H,2-5,12-14H2,1H3/t19-,23+/m1/s1.
What are the key properties of 1-[(4aR,10bR)-7,10-difluoro-10b-[4-(trifluoromethyl)phenyl]sulfonyl-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]pentan-1-one?
1-[(4aR,10bR)-7,10-difluoro-10b-[4-(trifluoromethyl)phenyl]sulfonyl-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]pentan-1-one has a molecular weight of 517.52 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,10bR)-7,10-difluoro-10b-[4-(trifluoromethyl)phenyl]sulfonyl-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]pentan-1-one is sourced from PubChem (CID 58950675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).