1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-2,2,2-trifluoroethanone

C20H15ClF5NO4S — CID 58950100

IUPAC1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCC[C@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]12)C(F)(F)F
InChIInChI=1S/C20H15ClF5NO4S/c21-11-2-4-12(5-3-11)32(29,30)19-8-1-9-27(18(28)20(24,25)26)15(19)10-31-17-14(23)7-6-13(22)16(17)19/h2-7,15H,1,8-10H2/t15-,19+/m0/s1
InChIKeyUEFDBPNEDVMNTC-HNAYVOBHSA-N
MW495.85 g/mol
LogP4.23
Rot. Bonds2

About 1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-2,2,2-trifluoroethanone

1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-2,2,2-trifluoroethanone (PubChem CID 58950100) has the molecular formula C20H15ClF5NO4S and a molecular weight of 495.85 g/mol. Its IUPAC name is 1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-2,2,2-trifluoroethanone
PubChem CID58950100
Molecular FormulaC20H15ClF5NO4S
Molecular Weight495.85 g/mol
Exact Mass495.03
IUPAC Name1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCC[C@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]12)C(F)(F)F
InChIInChI=1S/C20H15ClF5NO4S/c21-11-2-4-12(5-3-11)32(29,30)19-8-1-9-27(18(28)20(24,25)26)15(19)10-31-17-14(23)7-6-13(22)16(17)19/h2-7,15H,1,8-10H2/t15-,19+/m0/s1
InChIKeyUEFDBPNEDVMNTC-HNAYVOBHSA-N
XLogP4.23
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.85
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-2,2,2-trifluoroethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-2,2,2-trifluoroethanone (CID 58950100) is 1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-2,2,2-trifluoroethanone is O=C(N1CCC[C@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]12)C(F)(F)F.
What is the InChIKey of 1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is UEFDBPNEDVMNTC-HNAYVOBHSA-N. The full InChI is InChI=1S/C20H15ClF5NO4S/c21-11-2-4-12(5-3-11)32(29,30)19-8-1-9-27(18(28)20(24,25)26)15(19)10-31-17-14(23)7-6-13(22)16(17)19/h2-7,15H,1,8-10H2/t15-,19+/m0/s1.
What are the key properties of 1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-2,2,2-trifluoroethanone?
1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 495.85 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 58950100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).