[(1S,2S)-1-(4-chlorophenyl)-3-[2-[2-(2,2-dihydroxy-2λ4-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

C31H34ClF4N5O5S — CID 126664645

IUPAC[(1S,2S)-1-(4-chlorophenyl)-3-[2-[2-(2,2-dihydroxy-2λ4-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
SMILESO=C(O)N[C@H](C(=O)Nc1cccc(F)c1CCC1CNC2CCCS(O)(O)N1C2)[C@@H](c1ccc(Cl)cc1)c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C31H34ClF4N5O5S/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/h1,4-9,12-13,15,21-22,27-28,38,40,45-46H,2-3,10-11,14,16-17H2,(H,39,42)(H,43,44)/t21?,22?,27-,28-/m0/s1
InChIKeyXZYGNEFAOYEPLA-SRINVGGMSA-N
MW700.16 g/mol
LogP6.33
Rot. Bonds9

About [(1S,2S)-1-(4-chlorophenyl)-3-[2-[2-(2,2-dihydroxy-2λ4-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

[(1S,2S)-1-(4-chlorophenyl)-3-[2-[2-(2,2-dihydroxy-2λ4-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 126664645) has the molecular formula C31H34ClF4N5O5S and a molecular weight of 700.16 g/mol. Its IUPAC name is [(1S,2S)-1-(4-chlorophenyl)-3-[2-[2-(2,2-dihydroxy-2λ4-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[(1S,2S)-1-(4-chlorophenyl)-3-[2-[2-(2,2-dihydroxy-2λ4-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 CID126664645
Molecular FormulaC31H34ClF4N5O5S
Molecular Weight700.16 g/mol
Exact Mass699.19
IUPAC Name[(1S,2S)-1-(4-chlorophenyl)-3-[2-[2-(2,2-dihydroxy-2λ4-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
SMILESO=C(O)N[C@H](C(=O)Nc1cccc(F)c1CCC1CNC2CCCS(O)(O)N1C2)[C@@H](c1ccc(Cl)cc1)c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C31H34ClF4N5O5S/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/h1,4-9,12-13,15,21-22,27-28,38,40,45-46H,2-3,10-11,14,16-17H2,(H,39,42)(H,43,44)/t21?,22?,27-,28-/m0/s1
InChIKeyXZYGNEFAOYEPLA-SRINVGGMSA-N
XLogP6.33
TPSA147.05 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500700.16
LogP ≤ 56.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze [(1S,2S)-1-(4-chlorophenyl)-3-[2-[2-(2,2-dihydroxy-2λ4-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-(4-chlorophenyl)-3-[2-[2-(2,2-dihydroxy-2λ4-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 [(1S,2S)-1-(4-chlorophenyl)-3-[2-[2-(2,2-dihydroxy-2λ4-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 126664645) is [(1S,2S)-1-(4-chlorophenyl)-3-[2-[2-(2,2-dihydroxy-2λ4-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 [(1S,2S)-1-(4-chlorophenyl)-3-[2-[2-(2,2-dihydroxy-2λ4-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 [(1S,2S)-1-(4-chlorophenyl)-3-[2-[2-(2,2-dihydroxy-2λ4-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)N[C@H](C(=O)Nc1cccc(F)c1CCC1CNC2CCCS(O)(O)N1C2)[C@@H](c1ccc(Cl)cc1)c1ccnc(C(F)(F)F)c1.
What is the InChIKey of [(1S,2S)-1-(4-chlorophenyl)-3-[2-[2-(2,2-dihydroxy-2λ4-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 XZYGNEFAOYEPLA-SRINVGGMSA-N. The full InChI is InChI=1S/C31H34ClF4N5O5S/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/h1,4-9,12-13,15,21-22,27-28,38,40,45-46H,2-3,10-11,14,16-17H2,(H,39,42)(H,43,44)/t21?,22?,27-,28-/m0/s1.
What are the key properties of [(1S,2S)-1-(4-chlorophenyl)-3-[2-[2-(2,2-dihydroxy-2λ4-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?
[(1S,2S)-1-(4-chlorophenyl)-3-[2-[2-(2,2-dihydroxy-2λ4-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 700.16 g/mol, XLogP of 6.33, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-(4-chlorophenyl)-3-[2-[2-(2,2-dihydroxy-2λ4-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 126664645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).