2-[3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-methylidenepiperidin-1-yl]-2-(3,4,5-trifluorophenyl)ethanol

C25H27F3N4O2 — CID 70256794

IUPAC2-[3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-methylidenepiperidin-1-yl]-2-(3,4,5-trifluorophenyl)ethanol
SMILESC=C1C(Nc2ccc(-n3cnc(C)c3)c(OC)c2)CCCN1C(CO)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C25H27F3N4O2/c1-15-12-31(14-29-15)22-7-6-18(11-24(22)34-3)30-21-5-4-8-32(16(21)2)23(13-33)17-9-19(26)25(28)20(27)10-17/h6-7,9-12,14,21,23,30,33H,2,4-5,8,13H2,1,3H3
InChIKeyZUCSLVTWGGQENL-UHFFFAOYSA-N
MW472.51 g/mol
LogP4.73
Rot. Bonds7

About 2-[3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-methylidenepiperidin-1-yl]-2-(3,4,5-trifluorophenyl)ethanol

2-[3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-methylidenepiperidin-1-yl]-2-(3,4,5-trifluorophenyl)ethanol (PubChem CID 70256794) has the molecular formula C25H27F3N4O2 and a molecular weight of 472.51 g/mol. Its IUPAC name is 2-[3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-methylidenepiperidin-1-yl]-2-(3,4,5-trifluorophenyl)ethanol.

Molecular Properties

Compound Name2-[3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-methylidenepiperidin-1-yl]-2-(3,4,5-trifluorophenyl)ethanol
PubChem CID70256794
Molecular FormulaC25H27F3N4O2
Molecular Weight472.51 g/mol
Exact Mass472.21
IUPAC Name2-[3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-methylidenepiperidin-1-yl]-2-(3,4,5-trifluorophenyl)ethanol
SMILESC=C1C(Nc2ccc(-n3cnc(C)c3)c(OC)c2)CCCN1C(CO)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C25H27F3N4O2/c1-15-12-31(14-29-15)22-7-6-18(11-24(22)34-3)30-21-5-4-8-32(16(21)2)23(13-33)17-9-19(26)25(28)20(27)10-17/h6-7,9-12,14,21,23,30,33H,2,4-5,8,13H2,1,3H3
InChIKeyZUCSLVTWGGQENL-UHFFFAOYSA-N
XLogP4.73
TPSA62.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-methylidenepiperidin-1-yl]-2-(3,4,5-trifluorophenyl)ethanol?
The IUPAC name of 2-[3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-methylidenepiperidin-1-yl]-2-(3,4,5-trifluorophenyl)ethanol (CID 70256794) is 2-[3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-methylidenepiperidin-1-yl]-2-(3,4,5-trifluorophenyl)ethanol.
What is the SMILES notation for 2-[3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-methylidenepiperidin-1-yl]-2-(3,4,5-trifluorophenyl)ethanol?
The canonical SMILES for 2-[3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-methylidenepiperidin-1-yl]-2-(3,4,5-trifluorophenyl)ethanol is C=C1C(Nc2ccc(-n3cnc(C)c3)c(OC)c2)CCCN1C(CO)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-[3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-methylidenepiperidin-1-yl]-2-(3,4,5-trifluorophenyl)ethanol?
The InChIKey is ZUCSLVTWGGQENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O2/c1-15-12-31(14-29-15)22-7-6-18(11-24(22)34-3)30-21-5-4-8-32(16(21)2)23(13-33)17-9-19(26)25(28)20(27)10-17/h6-7,9-12,14,21,23,30,33H,2,4-5,8,13H2,1,3H3.
What are the key properties of 2-[3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-methylidenepiperidin-1-yl]-2-(3,4,5-trifluorophenyl)ethanol?
2-[3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-methylidenepiperidin-1-yl]-2-(3,4,5-trifluorophenyl)ethanol has a molecular weight of 472.51 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-methylidenepiperidin-1-yl]-2-(3,4,5-trifluorophenyl)ethanol is sourced from PubChem (CID 70256794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).