[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-(trifluoromethyl)-4-pyridinyl]propan-2-yl]carbamic acid

C31H32ClF4N5O5S — CID 138541302

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-(trifluoromethyl)-4-pyridinyl]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-(trifluoromethyl)-4-pyridinyl]propan-2-yl]carbamic acid (PubChem CID 138541302) has the molecular formula C31H32ClF4N5O5S and a molecular weight of 698.14 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-(trifluoromethyl)-4-pyridinyl]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-(trifluoromethyl)-4-pyridinyl]propan-2-yl]carbamic acid
• PubChem CID: 138541302
• Molecular Formula: C31H32ClF4N5O5S
• Molecular Weight: 698.14 g/mol
• Exact Mass: 697.17
• 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-(trifluoromethyl)-4-pyridinyl]propan-2-yl]carbamic acid
• SMILES: O=C(O)NC(C(=O)Nc1cccc(F)c1CCC1CNC2CCCS(=O)(=O)N1C2)C(c1ccc(Cl)cc1)c1ccnc(C(F)(F)F)c1
• InChI: InChI=1S/C31H32ClF4N5O5S/c32-20-8-6-18(7-9-20)27(19-12-13-37-26(15-19)31(34,35)36)28(40-30(43)44)29(42)39-25-5-1-4-24(33)23(25)11-10-22-16-38-21-3-2-14-47(45,46)41(22)17-21/h1,4-9,12-13,15,21-22,27-28,38,40H,2-3,10-11,14,16-17H2,(H,39,42)(H,43,44)
• InChIKey: OOSKLNQLMRGOKR-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 140.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.14
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-(trifluoromethyl)-4-pyridinyl]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-(trifluoromethyl)-4-pyridinyl]propan-2-yl]carbamic acid (CID 138541302) 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-(trifluoromethyl)-4-pyridinyl]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-(trifluoromethyl)-4-pyridinyl]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-(trifluoromethyl)-4-pyridinyl]propan-2-yl]carbamic acid is O=C(O)NC(C(=O)Nc1cccc(F)c1CCC1CNC2CCCS(=O)(=O)N1C2)C(c1ccc(Cl)cc1)c1ccnc(C(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-(trifluoromethyl)-4-pyridinyl]propan-2-yl]carbamic acid?

The InChIKey is OOSKLNQLMRGOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClF4N5O5S/c32-20-8-6-18(7-9-20)27(19-12-13-37-26(15-19)31(34,35)36)28(40-30(43)44)29(42)39-25-5-1-4-24(33)23(25)11-10-22-16-38-21-3-2-14-47(45,46)41(22)17-21/h1,4-9,12-13,15,21-22,27-28,38,40H,2-3,10-11,14,16-17H2,(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-(trifluoromethyl)-4-pyridinyl]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-(trifluoromethyl)-4-pyridinyl]propan-2-yl]carbamic acid has a molecular weight of 698.14 g/mol, XLogP of 5.00, 9 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-(trifluoromethyl)-4-pyridinyl]propan-2-yl]carbamic acid is sourced from PubChem (CID 138541302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).