3-(methylamino)-N-[(2E,4E,6E)-5-methyl-4-[2-oxo-6-[2-(trifluoromethyl)piperidin-1-yl]-1H-pyridin-4-yl]nona-2,4,6-trien-2-yl]propanamide

C25H35F3N4O2 — CID 177139737

IUPAC3-(methylamino)-N-[(2E,4E,6E)-5-methyl-4-[2-oxo-6-[2-(trifluoromethyl)piperidin-1-yl]-1H-pyridin-4-yl]nona-2,4,6-trien-2-yl]propanamide
SMILESCC/C=C/C(C)=C(\C=C(/C)NC(=O)CCNC)c1cc(N2CCCCC2C(F)(F)F)[nH]c(=O)c1
InChIInChI=1S/C25H35F3N4O2/c1-5-6-9-17(2)20(14-18(3)30-23(33)11-12-29-4)19-15-22(31-24(34)16-19)32-13-8-7-10-21(32)25(26,27)28/h6,9,14-16,21,29H,5,7-8,10-13H2,1-4H3,(H,30,33)(H,31,34)/b9-6+,18-14+,20-17+
InChIKeyATFPJZVPKWFSOU-MEBBZVQISA-N
MW480.58 g/mol
LogP4.67
Rot. Bonds9

About 3-(methylamino)-N-[(2E,4E,6E)-5-methyl-4-[2-oxo-6-[2-(trifluoromethyl)piperidin-1-yl]-1H-pyridin-4-yl]nona-2,4,6-trien-2-yl]propanamide

3-(methylamino)-N-[(2E,4E,6E)-5-methyl-4-[2-oxo-6-[2-(trifluoromethyl)piperidin-1-yl]-1H-pyridin-4-yl]nona-2,4,6-trien-2-yl]propanamide (PubChem CID 177139737) has the molecular formula C25H35F3N4O2 and a molecular weight of 480.58 g/mol. Its IUPAC name is 3-(methylamino)-N-[(2E,4E,6E)-5-methyl-4-[2-oxo-6-[2-(trifluoromethyl)piperidin-1-yl]-1H-pyridin-4-yl]nona-2,4,6-trien-2-yl]propanamide.

Molecular Properties

Compound Name3-(methylamino)-N-[(2E,4E,6E)-5-methyl-4-[2-oxo-6-[2-(trifluoromethyl)piperidin-1-yl]-1H-pyridin-4-yl]nona-2,4,6-trien-2-yl]propanamide
PubChem CID177139737
Molecular FormulaC25H35F3N4O2
Molecular Weight480.58 g/mol
Exact Mass480.27
IUPAC Name3-(methylamino)-N-[(2E,4E,6E)-5-methyl-4-[2-oxo-6-[2-(trifluoromethyl)piperidin-1-yl]-1H-pyridin-4-yl]nona-2,4,6-trien-2-yl]propanamide
SMILESCC/C=C/C(C)=C(\C=C(/C)NC(=O)CCNC)c1cc(N2CCCCC2C(F)(F)F)[nH]c(=O)c1
InChIInChI=1S/C25H35F3N4O2/c1-5-6-9-17(2)20(14-18(3)30-23(33)11-12-29-4)19-15-22(31-24(34)16-19)32-13-8-7-10-21(32)25(26,27)28/h6,9,14-16,21,29H,5,7-8,10-13H2,1-4H3,(H,30,33)(H,31,34)/b9-6+,18-14+,20-17+
InChIKeyATFPJZVPKWFSOU-MEBBZVQISA-N
XLogP4.67
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-N-[(2E,4E,6E)-5-methyl-4-[2-oxo-6-[2-(trifluoromethyl)piperidin-1-yl]-1H-pyridin-4-yl]nona-2,4,6-trien-2-yl]propanamide?
The IUPAC name of 3-(methylamino)-N-[(2E,4E,6E)-5-methyl-4-[2-oxo-6-[2-(trifluoromethyl)piperidin-1-yl]-1H-pyridin-4-yl]nona-2,4,6-trien-2-yl]propanamide (CID 177139737) is 3-(methylamino)-N-[(2E,4E,6E)-5-methyl-4-[2-oxo-6-[2-(trifluoromethyl)piperidin-1-yl]-1H-pyridin-4-yl]nona-2,4,6-trien-2-yl]propanamide.
What is the SMILES notation for 3-(methylamino)-N-[(2E,4E,6E)-5-methyl-4-[2-oxo-6-[2-(trifluoromethyl)piperidin-1-yl]-1H-pyridin-4-yl]nona-2,4,6-trien-2-yl]propanamide?
The canonical SMILES for 3-(methylamino)-N-[(2E,4E,6E)-5-methyl-4-[2-oxo-6-[2-(trifluoromethyl)piperidin-1-yl]-1H-pyridin-4-yl]nona-2,4,6-trien-2-yl]propanamide is CC/C=C/C(C)=C(\C=C(/C)NC(=O)CCNC)c1cc(N2CCCCC2C(F)(F)F)[nH]c(=O)c1.
What is the InChIKey of 3-(methylamino)-N-[(2E,4E,6E)-5-methyl-4-[2-oxo-6-[2-(trifluoromethyl)piperidin-1-yl]-1H-pyridin-4-yl]nona-2,4,6-trien-2-yl]propanamide?
The InChIKey is ATFPJZVPKWFSOU-MEBBZVQISA-N. The full InChI is InChI=1S/C25H35F3N4O2/c1-5-6-9-17(2)20(14-18(3)30-23(33)11-12-29-4)19-15-22(31-24(34)16-19)32-13-8-7-10-21(32)25(26,27)28/h6,9,14-16,21,29H,5,7-8,10-13H2,1-4H3,(H,30,33)(H,31,34)/b9-6+,18-14+,20-17+.
What are the key properties of 3-(methylamino)-N-[(2E,4E,6E)-5-methyl-4-[2-oxo-6-[2-(trifluoromethyl)piperidin-1-yl]-1H-pyridin-4-yl]nona-2,4,6-trien-2-yl]propanamide?
3-(methylamino)-N-[(2E,4E,6E)-5-methyl-4-[2-oxo-6-[2-(trifluoromethyl)piperidin-1-yl]-1H-pyridin-4-yl]nona-2,4,6-trien-2-yl]propanamide has a molecular weight of 480.58 g/mol, XLogP of 4.67, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-N-[(2E,4E,6E)-5-methyl-4-[2-oxo-6-[2-(trifluoromethyl)piperidin-1-yl]-1H-pyridin-4-yl]nona-2,4,6-trien-2-yl]propanamide is sourced from PubChem (CID 177139737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).