tert-butyl 4-[2-[[4-[2-[2-chloro-5-fluoro-4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methylamino]ethyl]piperidine-1-carboxylate

C39H39ClF4N6O5S2 — CID 118540902

IUPACtert-butyl 4-[2-[[4-[2-[2-chloro-5-fluoro-4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methylamino]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCNCc2cc(-c3cc(-c4cccc(C(F)(F)F)c4)ccc3Oc3cc(F)c(S(=O)(=O)Nc4nncs4)cc3Cl)ccn2)CC1
InChIInChI=1S/C39H39ClF4N6O5S2/c1-38(2,3)55-37(51)50-15-11-24(12-16-50)9-13-45-22-29-18-27(10-14-46-29)30-19-26(25-5-4-6-28(17-25)39(42,43)44)7-8-33(30)54-34-21-32(41)35(20-31(34)40)57(52,53)49-36-48-47-23-56-36/h4-8,10,14,17-21,23-24,45H,9,11-13,15-16,22H2,1-3H3,(H,48,49)
InChIKeyXIHOPHVJXUWTTQ-UHFFFAOYSA-N
MW847.36 g/mol
LogP9.80
Rot. Bonds12

About tert-butyl 4-[2-[[4-[2-[2-chloro-5-fluoro-4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methylamino]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[[4-[2-[2-chloro-5-fluoro-4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methylamino]ethyl]piperidine-1-carboxylate (PubChem CID 118540902) has the molecular formula C39H39ClF4N6O5S2 and a molecular weight of 847.36 g/mol. Its IUPAC name is tert-butyl 4-[2-[[4-[2-[2-chloro-5-fluoro-4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methylamino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[4-[2-[2-chloro-5-fluoro-4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methylamino]ethyl]piperidine-1-carboxylate
PubChem CID118540902
Molecular FormulaC39H39ClF4N6O5S2
Molecular Weight847.36 g/mol
Exact Mass846.20
IUPAC Nametert-butyl 4-[2-[[4-[2-[2-chloro-5-fluoro-4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methylamino]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCNCc2cc(-c3cc(-c4cccc(C(F)(F)F)c4)ccc3Oc3cc(F)c(S(=O)(=O)Nc4nncs4)cc3Cl)ccn2)CC1
InChIInChI=1S/C39H39ClF4N6O5S2/c1-38(2,3)55-37(51)50-15-11-24(12-16-50)9-13-45-22-29-18-27(10-14-46-29)30-19-26(25-5-4-6-28(17-25)39(42,43)44)7-8-33(30)54-34-21-32(41)35(20-31(34)40)57(52,53)49-36-48-47-23-56-36/h4-8,10,14,17-21,23-24,45H,9,11-13,15-16,22H2,1-3H3,(H,48,49)
InChIKeyXIHOPHVJXUWTTQ-UHFFFAOYSA-N
XLogP9.80
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.36
LogP ≤ 59.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 4-[2-[[4-[2-[2-chloro-5-fluoro-4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methylamino]ethyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[4-[2-[2-chloro-5-fluoro-4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methylamino]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[4-[2-[2-chloro-5-fluoro-4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methylamino]ethyl]piperidine-1-carboxylate (CID 118540902) is tert-butyl 4-[2-[[4-[2-[2-chloro-5-fluoro-4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methylamino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[4-[2-[2-chloro-5-fluoro-4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methylamino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[4-[2-[2-chloro-5-fluoro-4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methylamino]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCNCc2cc(-c3cc(-c4cccc(C(F)(F)F)c4)ccc3Oc3cc(F)c(S(=O)(=O)Nc4nncs4)cc3Cl)ccn2)CC1.
What is the InChIKey of tert-butyl 4-[2-[[4-[2-[2-chloro-5-fluoro-4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methylamino]ethyl]piperidine-1-carboxylate?
The InChIKey is XIHOPHVJXUWTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39ClF4N6O5S2/c1-38(2,3)55-37(51)50-15-11-24(12-16-50)9-13-45-22-29-18-27(10-14-46-29)30-19-26(25-5-4-6-28(17-25)39(42,43)44)7-8-33(30)54-34-21-32(41)35(20-31(34)40)57(52,53)49-36-48-47-23-56-36/h4-8,10,14,17-21,23-24,45H,9,11-13,15-16,22H2,1-3H3,(H,48,49).
What are the key properties of tert-butyl 4-[2-[[4-[2-[2-chloro-5-fluoro-4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methylamino]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[[4-[2-[2-chloro-5-fluoro-4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methylamino]ethyl]piperidine-1-carboxylate has a molecular weight of 847.36 g/mol, XLogP of 9.80, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[4-[2-[2-chloro-5-fluoro-4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methylamino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 118540902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).