4,4,4-trifluoro-1-[(3R,5S)-8-methoxy-1,1-dioxo-5-phenyl-3-(2,2,2-trifluoroethyl)-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-ol

C22H23F6NO4S — CID 22882956

IUPAC4,4,4-trifluoro-1-[(3R,5S)-8-methoxy-1,1-dioxo-5-phenyl-3-(2,2,2-trifluoroethyl)-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-ol
SMILESCOc1ccc2c(c1)S(=O)(=O)C[C@@](CC(O)CC(F)(F)F)(CC(F)(F)F)N[C@H]2c1ccccc1
InChIInChI=1S/C22H23F6NO4S/c1-33-16-7-8-17-18(9-16)34(31,32)13-20(12-22(26,27)28,10-15(30)11-21(23,24)25)29-19(17)14-5-3-2-4-6-14/h2-9,15,19,29-30H,10-13H2,1H3/t15?,19-,20+/m0/s1
InChIKeyPIRDJYKGADZSPS-RMSVRTADSA-N
MW511.48 g/mol
LogP4.56
Rot. Bonds6

About 4,4,4-trifluoro-1-[(3R,5S)-8-methoxy-1,1-dioxo-5-phenyl-3-(2,2,2-trifluoroethyl)-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-ol

4,4,4-trifluoro-1-[(3R,5S)-8-methoxy-1,1-dioxo-5-phenyl-3-(2,2,2-trifluoroethyl)-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-ol (PubChem CID 22882956) has the molecular formula C22H23F6NO4S and a molecular weight of 511.48 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[(3R,5S)-8-methoxy-1,1-dioxo-5-phenyl-3-(2,2,2-trifluoroethyl)-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-ol.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[(3R,5S)-8-methoxy-1,1-dioxo-5-phenyl-3-(2,2,2-trifluoroethyl)-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-ol
PubChem CID22882956
Molecular FormulaC22H23F6NO4S
Molecular Weight511.48 g/mol
Exact Mass511.13
IUPAC Name4,4,4-trifluoro-1-[(3R,5S)-8-methoxy-1,1-dioxo-5-phenyl-3-(2,2,2-trifluoroethyl)-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-ol
SMILESCOc1ccc2c(c1)S(=O)(=O)C[C@@](CC(O)CC(F)(F)F)(CC(F)(F)F)N[C@H]2c1ccccc1
InChIInChI=1S/C22H23F6NO4S/c1-33-16-7-8-17-18(9-16)34(31,32)13-20(12-22(26,27)28,10-15(30)11-21(23,24)25)29-19(17)14-5-3-2-4-6-14/h2-9,15,19,29-30H,10-13H2,1H3/t15?,19-,20+/m0/s1
InChIKeyPIRDJYKGADZSPS-RMSVRTADSA-N
XLogP4.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.48
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4,4,4-trifluoro-1-[(3R,5S)-8-methoxy-1,1-dioxo-5-phenyl-3-(2,2,2-trifluoroethyl)-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[(3R,5S)-8-methoxy-1,1-dioxo-5-phenyl-3-(2,2,2-trifluoroethyl)-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-ol?
The IUPAC name of 4,4,4-trifluoro-1-[(3R,5S)-8-methoxy-1,1-dioxo-5-phenyl-3-(2,2,2-trifluoroethyl)-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-ol (CID 22882956) is 4,4,4-trifluoro-1-[(3R,5S)-8-methoxy-1,1-dioxo-5-phenyl-3-(2,2,2-trifluoroethyl)-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-ol.
What is the SMILES notation for 4,4,4-trifluoro-1-[(3R,5S)-8-methoxy-1,1-dioxo-5-phenyl-3-(2,2,2-trifluoroethyl)-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-ol?
The canonical SMILES for 4,4,4-trifluoro-1-[(3R,5S)-8-methoxy-1,1-dioxo-5-phenyl-3-(2,2,2-trifluoroethyl)-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-ol is COc1ccc2c(c1)S(=O)(=O)C[C@@](CC(O)CC(F)(F)F)(CC(F)(F)F)N[C@H]2c1ccccc1.
What is the InChIKey of 4,4,4-trifluoro-1-[(3R,5S)-8-methoxy-1,1-dioxo-5-phenyl-3-(2,2,2-trifluoroethyl)-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-ol?
The InChIKey is PIRDJYKGADZSPS-RMSVRTADSA-N. The full InChI is InChI=1S/C22H23F6NO4S/c1-33-16-7-8-17-18(9-16)34(31,32)13-20(12-22(26,27)28,10-15(30)11-21(23,24)25)29-19(17)14-5-3-2-4-6-14/h2-9,15,19,29-30H,10-13H2,1H3/t15?,19-,20+/m0/s1.
What are the key properties of 4,4,4-trifluoro-1-[(3R,5S)-8-methoxy-1,1-dioxo-5-phenyl-3-(2,2,2-trifluoroethyl)-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-ol?
4,4,4-trifluoro-1-[(3R,5S)-8-methoxy-1,1-dioxo-5-phenyl-3-(2,2,2-trifluoroethyl)-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-ol has a molecular weight of 511.48 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[(3R,5S)-8-methoxy-1,1-dioxo-5-phenyl-3-(2,2,2-trifluoroethyl)-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-ol is sourced from PubChem (CID 22882956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).