N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide

C23H22F3N3O4 — CID 162711428

IUPACN-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
SMILESCOc1cc(C23CC2(C(=O)Nc2cc(C(F)(F)F)cc(C4CC4)n2)C2CC(O)C3O2)ccn1
InChIInChI=1S/C23H22F3N3O4/c1-32-18-8-12(4-5-27-18)21-10-22(21,16-9-15(30)19(21)33-16)20(31)29-17-7-13(23(24,25)26)6-14(28-17)11-2-3-11/h4-8,11,15-16,19,30H,2-3,9-10H2,1H3,(H,28,29,31)
InChIKeyWPHQKTIZJSWJTM-UHFFFAOYSA-N
MW461.44 g/mol
LogP3.18
Rot. Bonds5

About N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide

N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (PubChem CID 162711428) has the molecular formula C23H22F3N3O4 and a molecular weight of 461.44 g/mol. Its IUPAC name is N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide.

Molecular Properties

Compound NameN-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
PubChem CID162711428
Molecular FormulaC23H22F3N3O4
Molecular Weight461.44 g/mol
Exact Mass461.16
IUPAC NameN-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
SMILESCOc1cc(C23CC2(C(=O)Nc2cc(C(F)(F)F)cc(C4CC4)n2)C2CC(O)C3O2)ccn1
InChIInChI=1S/C23H22F3N3O4/c1-32-18-8-12(4-5-27-18)21-10-22(21,16-9-15(30)19(21)33-16)20(31)29-17-7-13(23(24,25)26)6-14(28-17)11-2-3-11/h4-8,11,15-16,19,30H,2-3,9-10H2,1H3,(H,28,29,31)
InChIKeyWPHQKTIZJSWJTM-UHFFFAOYSA-N
XLogP3.18
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The IUPAC name of N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (CID 162711428) is N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide.
What is the SMILES notation for N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The canonical SMILES for N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is COc1cc(C23CC2(C(=O)Nc2cc(C(F)(F)F)cc(C4CC4)n2)C2CC(O)C3O2)ccn1.
What is the InChIKey of N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The InChIKey is WPHQKTIZJSWJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O4/c1-32-18-8-12(4-5-27-18)21-10-22(21,16-9-15(30)19(21)33-16)20(31)29-17-7-13(23(24,25)26)6-14(28-17)11-2-3-11/h4-8,11,15-16,19,30H,2-3,9-10H2,1H3,(H,28,29,31).
What are the key properties of N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide has a molecular weight of 461.44 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is sourced from PubChem (CID 162711428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).