ethyl 3-[4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C26H38F3N3O4S — CID 11951033

IUPACethyl 3-[4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(N1CCC(N(CC(C)C)S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC1)C2
InChIInChI=1S/C26H38F3N3O4S/c1-4-36-25(33)32-21-7-8-22(32)16-23(15-21)30-13-11-20(12-14-30)31(17-18(2)3)37(34,35)24-9-5-19(6-10-24)26(27,28)29/h5-6,9-10,18,20-23H,4,7-8,11-17H2,1-3H3
InChIKeyPFJTWSTYPYZKAX-UHFFFAOYSA-N
MW545.67 g/mol
LogP4.97
Rot. Bonds7

About ethyl 3-[4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

ethyl 3-[4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 11951033) has the molecular formula C26H38F3N3O4S and a molecular weight of 545.67 g/mol. Its IUPAC name is ethyl 3-[4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID11951033
Molecular FormulaC26H38F3N3O4S
Molecular Weight545.67 g/mol
Exact Mass545.25
IUPAC Nameethyl 3-[4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(N1CCC(N(CC(C)C)S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC1)C2
InChIInChI=1S/C26H38F3N3O4S/c1-4-36-25(33)32-21-7-8-22(32)16-23(15-21)30-13-11-20(12-14-30)31(17-18(2)3)37(34,35)24-9-5-19(6-10-24)26(27,28)29/h5-6,9-10,18,20-23H,4,7-8,11-17H2,1-3H3
InChIKeyPFJTWSTYPYZKAX-UHFFFAOYSA-N
XLogP4.97
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.67
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl 3-[4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 11951033) is ethyl 3-[4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl 3-[4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl 3-[4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1C2CCC1CC(N1CCC(N(CC(C)C)S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC1)C2.
What is the InChIKey of ethyl 3-[4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is PFJTWSTYPYZKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38F3N3O4S/c1-4-36-25(33)32-21-7-8-22(32)16-23(15-21)30-13-11-20(12-14-30)31(17-18(2)3)37(34,35)24-9-5-19(6-10-24)26(27,28)29/h5-6,9-10,18,20-23H,4,7-8,11-17H2,1-3H3.
What are the key properties of ethyl 3-[4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl 3-[4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 545.67 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 11951033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).