[1-(4-chlorophenyl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propan-2-yl]carbamic acid

C32H39ClF4N4O6S — CID 118366877

IUPAC[1-(4-chlorophenyl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propan-2-yl]carbamic acid
SMILESO=C(O)NC(C(=O)Nc1cccc(F)c1CCC1CNC2CCCS(=O)(=O)N1C2)C(c1ccc(Cl)cc1)C1CCOC(CC(F)(F)F)C1
InChIInChI=1S/C32H39ClF4N4O6S/c33-21-8-6-19(7-9-21)28(20-12-13-47-24(15-20)16-32(35,36)37)29(40-31(43)44)30(42)39-27-5-1-4-26(34)25(27)11-10-23-17-38-22-3-2-14-48(45,46)41(23)18-22/h1,4-9,20,22-24,28-29,38,40H,2-3,10-18H2,(H,39,42)(H,43,44)
InChIKeyFDRKZIIXRYTGBL-UHFFFAOYSA-N
MW719.20 g/mol
LogP5.28
Rot. Bonds10

About [1-(4-chlorophenyl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propan-2-yl]carbamic acid

[1-(4-chlorophenyl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propan-2-yl]carbamic acid (PubChem CID 118366877) has the molecular formula C32H39ClF4N4O6S and a molecular weight of 719.20 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propan-2-yl]carbamic acid
PubChem CID118366877
Molecular FormulaC32H39ClF4N4O6S
Molecular Weight719.20 g/mol
Exact Mass718.22
IUPAC Name[1-(4-chlorophenyl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propan-2-yl]carbamic acid
SMILESO=C(O)NC(C(=O)Nc1cccc(F)c1CCC1CNC2CCCS(=O)(=O)N1C2)C(c1ccc(Cl)cc1)C1CCOC(CC(F)(F)F)C1
InChIInChI=1S/C32H39ClF4N4O6S/c33-21-8-6-19(7-9-21)28(20-12-13-47-24(15-20)16-32(35,36)37)29(40-31(43)44)30(42)39-27-5-1-4-26(34)25(27)11-10-23-17-38-22-3-2-14-48(45,46)41(23)18-22/h1,4-9,20,22-24,28-29,38,40H,2-3,10-18H2,(H,39,42)(H,43,44)
InChIKeyFDRKZIIXRYTGBL-UHFFFAOYSA-N
XLogP5.28
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.20
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [1-(4-chlorophenyl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propan-2-yl]carbamic acid 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-(4-chlorophenyl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propan-2-yl]carbamic acid?
The IUPAC name of [1-(4-chlorophenyl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propan-2-yl]carbamic acid (CID 118366877) is [1-(4-chlorophenyl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propan-2-yl]carbamic acid.
What is the SMILES notation for [1-(4-chlorophenyl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propan-2-yl]carbamic acid?
The canonical SMILES for [1-(4-chlorophenyl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propan-2-yl]carbamic acid is O=C(O)NC(C(=O)Nc1cccc(F)c1CCC1CNC2CCCS(=O)(=O)N1C2)C(c1ccc(Cl)cc1)C1CCOC(CC(F)(F)F)C1.
What is the InChIKey of [1-(4-chlorophenyl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propan-2-yl]carbamic acid?
The InChIKey is FDRKZIIXRYTGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClF4N4O6S/c33-21-8-6-19(7-9-21)28(20-12-13-47-24(15-20)16-32(35,36)37)29(40-31(43)44)30(42)39-27-5-1-4-26(34)25(27)11-10-23-17-38-22-3-2-14-48(45,46)41(23)18-22/h1,4-9,20,22-24,28-29,38,40H,2-3,10-18H2,(H,39,42)(H,43,44).
What are the key properties of [1-(4-chlorophenyl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propan-2-yl]carbamic acid?
[1-(4-chlorophenyl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propan-2-yl]carbamic acid has a molecular weight of 719.20 g/mol, XLogP of 5.28, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propan-2-yl]carbamic acid is sourced from PubChem (CID 118366877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).