[1-(4-chloro-3-fluorophenyl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]propan-2-yl]carbamic acid

C31H31ClF5N5O5S — CID 138541333

IUPAC[1-(4-chloro-3-fluorophenyl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]propan-2-yl]carbamic acid
SMILESO=C(O)NC(C(=O)Nc1cccc(F)c1CCC1CNC2CCCS(=O)(=O)N1C2)C(c1cncc(C(F)(F)F)c1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C31H31ClF5N5O5S/c32-23-9-6-17(12-25(23)34)27(18-11-19(14-38-13-18)31(35,36)37)28(41-30(44)45)29(43)40-26-5-1-4-24(33)22(26)8-7-21-15-39-20-3-2-10-48(46,47)42(21)16-20/h1,4-6,9,11-14,20-21,27-28,39,41H,2-3,7-8,10,15-16H2,(H,40,43)(H,44,45)
InChIKeyVYYWBDLZFUCPPY-UHFFFAOYSA-N
MW716.13 g/mol
LogP5.14
Rot. Bonds9

About [1-(4-chloro-3-fluorophenyl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]propan-2-yl]carbamic acid

[1-(4-chloro-3-fluorophenyl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]propan-2-yl]carbamic acid (PubChem CID 138541333) has the molecular formula C31H31ClF5N5O5S and a molecular weight of 716.13 g/mol. Its IUPAC name is [1-(4-chloro-3-fluorophenyl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]propan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-(4-chloro-3-fluorophenyl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]propan-2-yl]carbamic acid
PubChem CID138541333
Molecular FormulaC31H31ClF5N5O5S
Molecular Weight716.13 g/mol
Exact Mass715.17
IUPAC Name[1-(4-chloro-3-fluorophenyl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]propan-2-yl]carbamic acid
SMILESO=C(O)NC(C(=O)Nc1cccc(F)c1CCC1CNC2CCCS(=O)(=O)N1C2)C(c1cncc(C(F)(F)F)c1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C31H31ClF5N5O5S/c32-23-9-6-17(12-25(23)34)27(18-11-19(14-38-13-18)31(35,36)37)28(41-30(44)45)29(43)40-26-5-1-4-24(33)22(26)8-7-21-15-39-20-3-2-10-48(46,47)42(21)16-20/h1,4-6,9,11-14,20-21,27-28,39,41H,2-3,7-8,10,15-16H2,(H,40,43)(H,44,45)
InChIKeyVYYWBDLZFUCPPY-UHFFFAOYSA-N
XLogP5.14
TPSA140.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.13
LogP ≤ 55.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [1-(4-chloro-3-fluorophenyl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]propan-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chloro-3-fluorophenyl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]propan-2-yl]carbamic acid?
The IUPAC name of [1-(4-chloro-3-fluorophenyl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]propan-2-yl]carbamic acid (CID 138541333) is [1-(4-chloro-3-fluorophenyl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]propan-2-yl]carbamic acid.
What is the SMILES notation for [1-(4-chloro-3-fluorophenyl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]propan-2-yl]carbamic acid?
The canonical SMILES for [1-(4-chloro-3-fluorophenyl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]propan-2-yl]carbamic acid is O=C(O)NC(C(=O)Nc1cccc(F)c1CCC1CNC2CCCS(=O)(=O)N1C2)C(c1cncc(C(F)(F)F)c1)c1ccc(Cl)c(F)c1.
What is the InChIKey of [1-(4-chloro-3-fluorophenyl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]propan-2-yl]carbamic acid?
The InChIKey is VYYWBDLZFUCPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClF5N5O5S/c32-23-9-6-17(12-25(23)34)27(18-11-19(14-38-13-18)31(35,36)37)28(41-30(44)45)29(43)40-26-5-1-4-24(33)22(26)8-7-21-15-39-20-3-2-10-48(46,47)42(21)16-20/h1,4-6,9,11-14,20-21,27-28,39,41H,2-3,7-8,10,15-16H2,(H,40,43)(H,44,45).
What are the key properties of [1-(4-chloro-3-fluorophenyl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]propan-2-yl]carbamic acid?
[1-(4-chloro-3-fluorophenyl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]propan-2-yl]carbamic acid has a molecular weight of 716.13 g/mol, XLogP of 5.14, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloro-3-fluorophenyl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]propan-2-yl]carbamic acid is sourced from PubChem (CID 138541333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).