N-[8-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide

C25H31F3N2O3 — CID 143623101

IUPACN-[8-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide
SMILESCOc1ccc(C(C)N2C3CCC2CC(NC(=O)c2cc(C)oc2C(F)(F)F)C3)c(C)c1C
InChIInChI=1S/C25H31F3N2O3/c1-13-10-21(23(33-13)25(26,27)28)24(31)29-17-11-18-6-7-19(12-17)30(18)16(4)20-8-9-22(32-5)15(3)14(20)2/h8-10,16-19H,6-7,11-12H2,1-5H3,(H,29,31)
InChIKeyDHWAXNDKEHUYLX-UHFFFAOYSA-N
MW464.53 g/mol
LogP5.72
Rot. Bonds5

About N-[8-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide

N-[8-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide (PubChem CID 143623101) has the molecular formula C25H31F3N2O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is N-[8-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide.

Molecular Properties

Compound NameN-[8-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide
PubChem CID143623101
Molecular FormulaC25H31F3N2O3
Molecular Weight464.53 g/mol
Exact Mass464.23
IUPAC NameN-[8-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide
SMILESCOc1ccc(C(C)N2C3CCC2CC(NC(=O)c2cc(C)oc2C(F)(F)F)C3)c(C)c1C
InChIInChI=1S/C25H31F3N2O3/c1-13-10-21(23(33-13)25(26,27)28)24(31)29-17-11-18-6-7-19(12-17)30(18)16(4)20-8-9-22(32-5)15(3)14(20)2/h8-10,16-19H,6-7,11-12H2,1-5H3,(H,29,31)
InChIKeyDHWAXNDKEHUYLX-UHFFFAOYSA-N
XLogP5.72
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.53
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[8-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide?
The IUPAC name of N-[8-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide (CID 143623101) is N-[8-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide.
What is the SMILES notation for N-[8-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide?
The canonical SMILES for N-[8-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide is COc1ccc(C(C)N2C3CCC2CC(NC(=O)c2cc(C)oc2C(F)(F)F)C3)c(C)c1C.
What is the InChIKey of N-[8-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide?
The InChIKey is DHWAXNDKEHUYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N2O3/c1-13-10-21(23(33-13)25(26,27)28)24(31)29-17-11-18-6-7-19(12-17)30(18)16(4)20-8-9-22(32-5)15(3)14(20)2/h8-10,16-19H,6-7,11-12H2,1-5H3,(H,29,31).
What are the key properties of N-[8-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide?
N-[8-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide has a molecular weight of 464.53 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide is sourced from PubChem (CID 143623101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).