4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[6-(trifluoromethoxy)-3-pyridinyl]bicyclo[2.2.2]octane-1-carboxamide

C23H22ClF4N3O4 — CID 142586090

IUPAC4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[6-(trifluoromethoxy)-3-pyridinyl]bicyclo[2.2.2]octane-1-carboxamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC12CCC(C(=O)Nc3ccc(OC(F)(F)F)nc3)(CC1)CC2
InChIInChI=1S/C23H22ClF4N3O4/c24-16-3-2-15(11-17(16)25)34-13-18(32)31-22-8-5-21(6-9-22,7-10-22)20(33)30-14-1-4-19(29-12-14)35-23(26,27)28/h1-4,11-12H,5-10,13H2,(H,30,33)(H,31,32)
InChIKeyFGEIHAFKCMDQSB-UHFFFAOYSA-N
MW515.89 g/mol
LogP5.00
Rot. Bonds7

About 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[6-(trifluoromethoxy)-3-pyridinyl]bicyclo[2.2.2]octane-1-carboxamide

4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[6-(trifluoromethoxy)-3-pyridinyl]bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 142586090) has the molecular formula C23H22ClF4N3O4 and a molecular weight of 515.89 g/mol. Its IUPAC name is 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[6-(trifluoromethoxy)-3-pyridinyl]bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[6-(trifluoromethoxy)-3-pyridinyl]bicyclo[2.2.2]octane-1-carboxamide
PubChem CID142586090
Molecular FormulaC23H22ClF4N3O4
Molecular Weight515.89 g/mol
Exact Mass515.12
IUPAC Name4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[6-(trifluoromethoxy)-3-pyridinyl]bicyclo[2.2.2]octane-1-carboxamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC12CCC(C(=O)Nc3ccc(OC(F)(F)F)nc3)(CC1)CC2
InChIInChI=1S/C23H22ClF4N3O4/c24-16-3-2-15(11-17(16)25)34-13-18(32)31-22-8-5-21(6-9-22,7-10-22)20(33)30-14-1-4-19(29-12-14)35-23(26,27)28/h1-4,11-12H,5-10,13H2,(H,30,33)(H,31,32)
InChIKeyFGEIHAFKCMDQSB-UHFFFAOYSA-N
XLogP5.00
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.89
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[6-(trifluoromethoxy)-3-pyridinyl]bicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[6-(trifluoromethoxy)-3-pyridinyl]bicyclo[2.2.2]octane-1-carboxamide (CID 142586090) is 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[6-(trifluoromethoxy)-3-pyridinyl]bicyclo[2.2.2]octane-1-carboxamide.
What is the SMILES notation for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[6-(trifluoromethoxy)-3-pyridinyl]bicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[6-(trifluoromethoxy)-3-pyridinyl]bicyclo[2.2.2]octane-1-carboxamide is O=C(COc1ccc(Cl)c(F)c1)NC12CCC(C(=O)Nc3ccc(OC(F)(F)F)nc3)(CC1)CC2.
What is the InChIKey of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[6-(trifluoromethoxy)-3-pyridinyl]bicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is FGEIHAFKCMDQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF4N3O4/c24-16-3-2-15(11-17(16)25)34-13-18(32)31-22-8-5-21(6-9-22,7-10-22)20(33)30-14-1-4-19(29-12-14)35-23(26,27)28/h1-4,11-12H,5-10,13H2,(H,30,33)(H,31,32).
What are the key properties of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[6-(trifluoromethoxy)-3-pyridinyl]bicyclo[2.2.2]octane-1-carboxamide?
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[6-(trifluoromethoxy)-3-pyridinyl]bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 515.89 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[6-(trifluoromethoxy)-3-pyridinyl]bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 142586090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).