2-[2-(methyliminomethyl)-4-[2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-1-hydroxyethyl]pyrrol-1-yl]acetamide

C23H21F4N5O2 — CID 143689400

IUPAC2-[2-(methyliminomethyl)-4-[2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-1-hydroxyethyl]pyrrol-1-yl]acetamide
SMILES[H]/N=C/c1cc(C(O)(c2cc(/C=N/C)n(CC(N)=O)c2)C(F)(F)F)ccc1Nc1ccc(F)cc1
InChIInChI=1S/C23H21F4N5O2/c1-30-11-19-9-16(12-32(19)13-21(29)33)22(34,23(25,26)27)15-2-7-20(14(8-15)10-28)31-18-5-3-17(24)4-6-18/h2-12,28,31,34H,13H2,1H3,(H2,29,33)/b28-10+,30-11+
InChIKeyPTVQALMBNOKTCZ-ZKVBHFJWSA-N
MW475.45 g/mol
LogP3.70
Rot. Bonds8

About 2-[2-(methyliminomethyl)-4-[2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-1-hydroxyethyl]pyrrol-1-yl]acetamide

2-[2-(methyliminomethyl)-4-[2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-1-hydroxyethyl]pyrrol-1-yl]acetamide (PubChem CID 143689400) has the molecular formula C23H21F4N5O2 and a molecular weight of 475.45 g/mol. Its IUPAC name is 2-[2-(methyliminomethyl)-4-[2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-1-hydroxyethyl]pyrrol-1-yl]acetamide.

Molecular Properties

Compound Name2-[2-(methyliminomethyl)-4-[2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-1-hydroxyethyl]pyrrol-1-yl]acetamide
PubChem CID143689400
Molecular FormulaC23H21F4N5O2
Molecular Weight475.45 g/mol
Exact Mass475.16
IUPAC Name2-[2-(methyliminomethyl)-4-[2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-1-hydroxyethyl]pyrrol-1-yl]acetamide
SMILES[H]/N=C/c1cc(C(O)(c2cc(/C=N/C)n(CC(N)=O)c2)C(F)(F)F)ccc1Nc1ccc(F)cc1
InChIInChI=1S/C23H21F4N5O2/c1-30-11-19-9-16(12-32(19)13-21(29)33)22(34,23(25,26)27)15-2-7-20(14(8-15)10-28)31-18-5-3-17(24)4-6-18/h2-12,28,31,34H,13H2,1H3,(H2,29,33)/b28-10+,30-11+
InChIKeyPTVQALMBNOKTCZ-ZKVBHFJWSA-N
XLogP3.70
TPSA116.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.45
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(methyliminomethyl)-4-[2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-1-hydroxyethyl]pyrrol-1-yl]acetamide?
The IUPAC name of 2-[2-(methyliminomethyl)-4-[2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-1-hydroxyethyl]pyrrol-1-yl]acetamide (CID 143689400) is 2-[2-(methyliminomethyl)-4-[2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-1-hydroxyethyl]pyrrol-1-yl]acetamide.
What is the SMILES notation for 2-[2-(methyliminomethyl)-4-[2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-1-hydroxyethyl]pyrrol-1-yl]acetamide?
The canonical SMILES for 2-[2-(methyliminomethyl)-4-[2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-1-hydroxyethyl]pyrrol-1-yl]acetamide is [H]/N=C/c1cc(C(O)(c2cc(/C=N/C)n(CC(N)=O)c2)C(F)(F)F)ccc1Nc1ccc(F)cc1.
What is the InChIKey of 2-[2-(methyliminomethyl)-4-[2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-1-hydroxyethyl]pyrrol-1-yl]acetamide?
The InChIKey is PTVQALMBNOKTCZ-ZKVBHFJWSA-N. The full InChI is InChI=1S/C23H21F4N5O2/c1-30-11-19-9-16(12-32(19)13-21(29)33)22(34,23(25,26)27)15-2-7-20(14(8-15)10-28)31-18-5-3-17(24)4-6-18/h2-12,28,31,34H,13H2,1H3,(H2,29,33)/b28-10+,30-11+.
What are the key properties of 2-[2-(methyliminomethyl)-4-[2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-1-hydroxyethyl]pyrrol-1-yl]acetamide?
2-[2-(methyliminomethyl)-4-[2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-1-hydroxyethyl]pyrrol-1-yl]acetamide has a molecular weight of 475.45 g/mol, XLogP of 3.70, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methyliminomethyl)-4-[2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-1-hydroxyethyl]pyrrol-1-yl]acetamide is sourced from PubChem (CID 143689400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).