4,4,4-trifluoro-1-[4-methyl-5-[(1Z)-4-methyl-1-(methylamino)-3-methylidenepenta-1,4-dienyl]-1,2-dihydropyridin-2-yl]butan-1-ol

C18H25F3N2O — CID 171555028

IUPAC4,4,4-trifluoro-1-[4-methyl-5-[(1Z)-4-methyl-1-(methylamino)-3-methylidenepenta-1,4-dienyl]-1,2-dihydropyridin-2-yl]butan-1-ol
SMILESC=C(C)C(=C)/C=C(\NC)C1=CNC(C(O)CCC(F)(F)F)C=C1C
InChIInChI=1S/C18H25F3N2O/c1-11(2)12(3)8-15(22-5)14-10-23-16(9-13(14)4)17(24)6-7-18(19,20)21/h8-10,16-17,22-24H,1,3,6-7H2,2,4-5H3/b15-8-
InChIKeyLVQFWIXVKVMMHR-NVNXTCNLSA-N
MW342.41 g/mol
LogP3.73
Rot. Bonds7

About 4,4,4-trifluoro-1-[4-methyl-5-[(1Z)-4-methyl-1-(methylamino)-3-methylidenepenta-1,4-dienyl]-1,2-dihydropyridin-2-yl]butan-1-ol

4,4,4-trifluoro-1-[4-methyl-5-[(1Z)-4-methyl-1-(methylamino)-3-methylidenepenta-1,4-dienyl]-1,2-dihydropyridin-2-yl]butan-1-ol (PubChem CID 171555028) has the molecular formula C18H25F3N2O and a molecular weight of 342.41 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[4-methyl-5-[(1Z)-4-methyl-1-(methylamino)-3-methylidenepenta-1,4-dienyl]-1,2-dihydropyridin-2-yl]butan-1-ol.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[4-methyl-5-[(1Z)-4-methyl-1-(methylamino)-3-methylidenepenta-1,4-dienyl]-1,2-dihydropyridin-2-yl]butan-1-ol
PubChem CID171555028
Molecular FormulaC18H25F3N2O
Molecular Weight342.41 g/mol
Exact Mass342.19
IUPAC Name4,4,4-trifluoro-1-[4-methyl-5-[(1Z)-4-methyl-1-(methylamino)-3-methylidenepenta-1,4-dienyl]-1,2-dihydropyridin-2-yl]butan-1-ol
SMILESC=C(C)C(=C)/C=C(\NC)C1=CNC(C(O)CCC(F)(F)F)C=C1C
InChIInChI=1S/C18H25F3N2O/c1-11(2)12(3)8-15(22-5)14-10-23-16(9-13(14)4)17(24)6-7-18(19,20)21/h8-10,16-17,22-24H,1,3,6-7H2,2,4-5H3/b15-8-
InChIKeyLVQFWIXVKVMMHR-NVNXTCNLSA-N
XLogP3.73
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[4-methyl-5-[(1Z)-4-methyl-1-(methylamino)-3-methylidenepenta-1,4-dienyl]-1,2-dihydropyridin-2-yl]butan-1-ol?
The IUPAC name of 4,4,4-trifluoro-1-[4-methyl-5-[(1Z)-4-methyl-1-(methylamino)-3-methylidenepenta-1,4-dienyl]-1,2-dihydropyridin-2-yl]butan-1-ol (CID 171555028) is 4,4,4-trifluoro-1-[4-methyl-5-[(1Z)-4-methyl-1-(methylamino)-3-methylidenepenta-1,4-dienyl]-1,2-dihydropyridin-2-yl]butan-1-ol.
What is the SMILES notation for 4,4,4-trifluoro-1-[4-methyl-5-[(1Z)-4-methyl-1-(methylamino)-3-methylidenepenta-1,4-dienyl]-1,2-dihydropyridin-2-yl]butan-1-ol?
The canonical SMILES for 4,4,4-trifluoro-1-[4-methyl-5-[(1Z)-4-methyl-1-(methylamino)-3-methylidenepenta-1,4-dienyl]-1,2-dihydropyridin-2-yl]butan-1-ol is C=C(C)C(=C)/C=C(\NC)C1=CNC(C(O)CCC(F)(F)F)C=C1C.
What is the InChIKey of 4,4,4-trifluoro-1-[4-methyl-5-[(1Z)-4-methyl-1-(methylamino)-3-methylidenepenta-1,4-dienyl]-1,2-dihydropyridin-2-yl]butan-1-ol?
The InChIKey is LVQFWIXVKVMMHR-NVNXTCNLSA-N. The full InChI is InChI=1S/C18H25F3N2O/c1-11(2)12(3)8-15(22-5)14-10-23-16(9-13(14)4)17(24)6-7-18(19,20)21/h8-10,16-17,22-24H,1,3,6-7H2,2,4-5H3/b15-8-.
What are the key properties of 4,4,4-trifluoro-1-[4-methyl-5-[(1Z)-4-methyl-1-(methylamino)-3-methylidenepenta-1,4-dienyl]-1,2-dihydropyridin-2-yl]butan-1-ol?
4,4,4-trifluoro-1-[4-methyl-5-[(1Z)-4-methyl-1-(methylamino)-3-methylidenepenta-1,4-dienyl]-1,2-dihydropyridin-2-yl]butan-1-ol has a molecular weight of 342.41 g/mol, XLogP of 3.73, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[4-methyl-5-[(1Z)-4-methyl-1-(methylamino)-3-methylidenepenta-1,4-dienyl]-1,2-dihydropyridin-2-yl]butan-1-ol is sourced from PubChem (CID 171555028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).