2-methyl-5-octan-4-yl-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]furan-3-carboxamide

C23H31F3N2O3 — CID 67290924

IUPAC2-methyl-5-octan-4-yl-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]furan-3-carboxamide
SMILESCCCCC(CCC)c1cc(C(=O)NC(C)c2ccc(OCC(F)(F)F)cn2)c(C)o1
InChIInChI=1S/C23H31F3N2O3/c1-5-7-9-17(8-6-2)21-12-19(16(4)31-21)22(29)28-15(3)20-11-10-18(13-27-20)30-14-23(24,25)26/h10-13,15,17H,5-9,14H2,1-4H3,(H,28,29)
InChIKeyBKRCZRCXEYZFLS-UHFFFAOYSA-N
MW440.51 g/mol
LogP6.49
Rot. Bonds11

About 2-methyl-5-octan-4-yl-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]furan-3-carboxamide

2-methyl-5-octan-4-yl-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]furan-3-carboxamide (PubChem CID 67290924) has the molecular formula C23H31F3N2O3 and a molecular weight of 440.51 g/mol. Its IUPAC name is 2-methyl-5-octan-4-yl-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]furan-3-carboxamide.

Molecular Properties

Compound Name2-methyl-5-octan-4-yl-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]furan-3-carboxamide
PubChem CID67290924
Molecular FormulaC23H31F3N2O3
Molecular Weight440.51 g/mol
Exact Mass440.23
IUPAC Name2-methyl-5-octan-4-yl-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]furan-3-carboxamide
SMILESCCCCC(CCC)c1cc(C(=O)NC(C)c2ccc(OCC(F)(F)F)cn2)c(C)o1
InChIInChI=1S/C23H31F3N2O3/c1-5-7-9-17(8-6-2)21-12-19(16(4)31-21)22(29)28-15(3)20-11-10-18(13-27-20)30-14-23(24,25)26/h10-13,15,17H,5-9,14H2,1-4H3,(H,28,29)
InChIKeyBKRCZRCXEYZFLS-UHFFFAOYSA-N
XLogP6.49
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.51
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-octan-4-yl-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]furan-3-carboxamide?
The IUPAC name of 2-methyl-5-octan-4-yl-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]furan-3-carboxamide (CID 67290924) is 2-methyl-5-octan-4-yl-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]furan-3-carboxamide.
What is the SMILES notation for 2-methyl-5-octan-4-yl-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]furan-3-carboxamide?
The canonical SMILES for 2-methyl-5-octan-4-yl-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]furan-3-carboxamide is CCCCC(CCC)c1cc(C(=O)NC(C)c2ccc(OCC(F)(F)F)cn2)c(C)o1.
What is the InChIKey of 2-methyl-5-octan-4-yl-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]furan-3-carboxamide?
The InChIKey is BKRCZRCXEYZFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N2O3/c1-5-7-9-17(8-6-2)21-12-19(16(4)31-21)22(29)28-15(3)20-11-10-18(13-27-20)30-14-23(24,25)26/h10-13,15,17H,5-9,14H2,1-4H3,(H,28,29).
What are the key properties of 2-methyl-5-octan-4-yl-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]furan-3-carboxamide?
2-methyl-5-octan-4-yl-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]furan-3-carboxamide has a molecular weight of 440.51 g/mol, XLogP of 6.49, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-octan-4-yl-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]furan-3-carboxamide is sourced from PubChem (CID 67290924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).