N-[4-ethoxy-3-(trifluoromethyl)phenyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide

C22H21F6N3O4 — CID 162711455

IUPACN-[4-ethoxy-3-(trifluoromethyl)phenyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
SMILESCCOc1ccc(NC(=O)C23CC2(c2cn(C)nc2C(F)(F)F)C2OC3CC2O)cc1C(F)(F)F
InChIInChI=1S/C22H21F6N3O4/c1-3-34-14-5-4-10(6-11(14)21(23,24)25)29-18(33)20-9-19(20,17-13(32)7-15(20)35-17)12-8-31(2)30-16(12)22(26,27)28/h4-6,8,13,15,17,32H,3,7,9H2,1-2H3,(H,29,33)
InChIKeyKHYRHMQUFKCBRK-UHFFFAOYSA-N
MW505.42 g/mol
LogP3.65
Rot. Bonds5

About N-[4-ethoxy-3-(trifluoromethyl)phenyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide

N-[4-ethoxy-3-(trifluoromethyl)phenyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (PubChem CID 162711455) has the molecular formula C22H21F6N3O4 and a molecular weight of 505.42 g/mol. Its IUPAC name is N-[4-ethoxy-3-(trifluoromethyl)phenyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide.

Molecular Properties

Compound NameN-[4-ethoxy-3-(trifluoromethyl)phenyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
PubChem CID162711455
Molecular FormulaC22H21F6N3O4
Molecular Weight505.42 g/mol
Exact Mass505.14
IUPAC NameN-[4-ethoxy-3-(trifluoromethyl)phenyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
SMILESCCOc1ccc(NC(=O)C23CC2(c2cn(C)nc2C(F)(F)F)C2OC3CC2O)cc1C(F)(F)F
InChIInChI=1S/C22H21F6N3O4/c1-3-34-14-5-4-10(6-11(14)21(23,24)25)29-18(33)20-9-19(20,17-13(32)7-15(20)35-17)12-8-31(2)30-16(12)22(26,27)28/h4-6,8,13,15,17,32H,3,7,9H2,1-2H3,(H,29,33)
InChIKeyKHYRHMQUFKCBRK-UHFFFAOYSA-N
XLogP3.65
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.42
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-ethoxy-3-(trifluoromethyl)phenyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The IUPAC name of N-[4-ethoxy-3-(trifluoromethyl)phenyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (CID 162711455) is N-[4-ethoxy-3-(trifluoromethyl)phenyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide.
What is the SMILES notation for N-[4-ethoxy-3-(trifluoromethyl)phenyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The canonical SMILES for N-[4-ethoxy-3-(trifluoromethyl)phenyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is CCOc1ccc(NC(=O)C23CC2(c2cn(C)nc2C(F)(F)F)C2OC3CC2O)cc1C(F)(F)F.
What is the InChIKey of N-[4-ethoxy-3-(trifluoromethyl)phenyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The InChIKey is KHYRHMQUFKCBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F6N3O4/c1-3-34-14-5-4-10(6-11(14)21(23,24)25)29-18(33)20-9-19(20,17-13(32)7-15(20)35-17)12-8-31(2)30-16(12)22(26,27)28/h4-6,8,13,15,17,32H,3,7,9H2,1-2H3,(H,29,33).
What are the key properties of N-[4-ethoxy-3-(trifluoromethyl)phenyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
N-[4-ethoxy-3-(trifluoromethyl)phenyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide has a molecular weight of 505.42 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-ethoxy-3-(trifluoromethyl)phenyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is sourced from PubChem (CID 162711455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).