2-[N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-4-(pyrrolidin-1-ylmethyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide

C27H33F3N4O3 — CID 89098356

IUPAC2-[N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-4-(pyrrolidin-1-ylmethyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
SMILES[H]/N=C(\C(=O)NCC(F)(F)F)N(C(=C)c1cc(C(C)C)c(OC)cc1O)c1ccc(CN2CCCC2)cc1
InChIInChI=1S/C27H33F3N4O3/c1-17(2)21-13-22(23(35)14-24(21)37-4)18(3)34(25(31)26(36)32-16-27(28,29)30)20-9-7-19(8-10-20)15-33-11-5-6-12-33/h7-10,13-14,17,31,35H,3,5-6,11-12,15-16H2,1-2,4H3,(H,32,36)/b31-25+
InChIKeyXJSGFQIJZPZANX-QCKNELIISA-N
MW518.58 g/mol
LogP5.25
Rot. Bonds8

About 2-[N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-4-(pyrrolidin-1-ylmethyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide

2-[N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-4-(pyrrolidin-1-ylmethyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 89098356) has the molecular formula C27H33F3N4O3 and a molecular weight of 518.58 g/mol. Its IUPAC name is 2-[N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-4-(pyrrolidin-1-ylmethyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-4-(pyrrolidin-1-ylmethyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID89098356
Molecular FormulaC27H33F3N4O3
Molecular Weight518.58 g/mol
Exact Mass518.25
IUPAC Name2-[N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-4-(pyrrolidin-1-ylmethyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
SMILES[H]/N=C(\C(=O)NCC(F)(F)F)N(C(=C)c1cc(C(C)C)c(OC)cc1O)c1ccc(CN2CCCC2)cc1
InChIInChI=1S/C27H33F3N4O3/c1-17(2)21-13-22(23(35)14-24(21)37-4)18(3)34(25(31)26(36)32-16-27(28,29)30)20-9-7-19(8-10-20)15-33-11-5-6-12-33/h7-10,13-14,17,31,35H,3,5-6,11-12,15-16H2,1-2,4H3,(H,32,36)/b31-25+
InChIKeyXJSGFQIJZPZANX-QCKNELIISA-N
XLogP5.25
TPSA88.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.58
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-4-(pyrrolidin-1-ylmethyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-4-(pyrrolidin-1-ylmethyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide (CID 89098356) is 2-[N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-4-(pyrrolidin-1-ylmethyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-4-(pyrrolidin-1-ylmethyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-4-(pyrrolidin-1-ylmethyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide is [H]/N=C(\C(=O)NCC(F)(F)F)N(C(=C)c1cc(C(C)C)c(OC)cc1O)c1ccc(CN2CCCC2)cc1.
What is the InChIKey of 2-[N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-4-(pyrrolidin-1-ylmethyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is XJSGFQIJZPZANX-QCKNELIISA-N. The full InChI is InChI=1S/C27H33F3N4O3/c1-17(2)21-13-22(23(35)14-24(21)37-4)18(3)34(25(31)26(36)32-16-27(28,29)30)20-9-7-19(8-10-20)15-33-11-5-6-12-33/h7-10,13-14,17,31,35H,3,5-6,11-12,15-16H2,1-2,4H3,(H,32,36)/b31-25+.
What are the key properties of 2-[N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-4-(pyrrolidin-1-ylmethyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide?
2-[N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-4-(pyrrolidin-1-ylmethyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 518.58 g/mol, XLogP of 5.25, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-4-(pyrrolidin-1-ylmethyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 89098356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).