(6E)-N-[6-(2-amino-4-fluoroanilino)-6-oxohexyl]-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalene-2-carboxamide

C32H28F7N3O3 — CID 155168678

IUPAC(6E)-N-[6-(2-amino-4-fluoroanilino)-6-oxohexyl]-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalene-2-carboxamide
SMILESNc1cc(F)ccc1NC(=O)CCCCCNC(=O)c1ccc2c(c1)CC/C(=C\c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O
InChIInChI=1S/C32H28F7N3O3/c33-24-8-10-27(26(40)17-24)42-28(43)4-2-1-3-11-41-30(45)21-7-9-25-19(15-21)5-6-20(29(25)44)12-18-13-22(31(34,35)36)16-23(14-18)32(37,38)39/h7-10,12-17H,1-6,11,40H2,(H,41,45)(H,42,43)/b20-12+
InChIKeyJKXLMTRMQUEHDR-UDWIEESQSA-N
MW635.58 g/mol
LogP7.59
Rot. Bonds9

About (6E)-N-[6-(2-amino-4-fluoroanilino)-6-oxohexyl]-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalene-2-carboxamide

(6E)-N-[6-(2-amino-4-fluoroanilino)-6-oxohexyl]-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalene-2-carboxamide (PubChem CID 155168678) has the molecular formula C32H28F7N3O3 and a molecular weight of 635.58 g/mol. Its IUPAC name is (6E)-N-[6-(2-amino-4-fluoroanilino)-6-oxohexyl]-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalene-2-carboxamide.

Molecular Properties

Compound Name(6E)-N-[6-(2-amino-4-fluoroanilino)-6-oxohexyl]-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalene-2-carboxamide
PubChem CID155168678
Molecular FormulaC32H28F7N3O3
Molecular Weight635.58 g/mol
Exact Mass635.20
IUPAC Name(6E)-N-[6-(2-amino-4-fluoroanilino)-6-oxohexyl]-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalene-2-carboxamide
SMILESNc1cc(F)ccc1NC(=O)CCCCCNC(=O)c1ccc2c(c1)CC/C(=C\c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O
InChIInChI=1S/C32H28F7N3O3/c33-24-8-10-27(26(40)17-24)42-28(43)4-2-1-3-11-41-30(45)21-7-9-25-19(15-21)5-6-20(29(25)44)12-18-13-22(31(34,35)36)16-23(14-18)32(37,38)39/h7-10,12-17H,1-6,11,40H2,(H,41,45)(H,42,43)/b20-12+
InChIKeyJKXLMTRMQUEHDR-UDWIEESQSA-N
XLogP7.59
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.58
LogP ≤ 57.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6E)-N-[6-(2-amino-4-fluoroanilino)-6-oxohexyl]-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalene-2-carboxamide?
The IUPAC name of (6E)-N-[6-(2-amino-4-fluoroanilino)-6-oxohexyl]-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalene-2-carboxamide (CID 155168678) is (6E)-N-[6-(2-amino-4-fluoroanilino)-6-oxohexyl]-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalene-2-carboxamide.
What is the SMILES notation for (6E)-N-[6-(2-amino-4-fluoroanilino)-6-oxohexyl]-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalene-2-carboxamide?
The canonical SMILES for (6E)-N-[6-(2-amino-4-fluoroanilino)-6-oxohexyl]-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalene-2-carboxamide is Nc1cc(F)ccc1NC(=O)CCCCCNC(=O)c1ccc2c(c1)CC/C(=C\c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O.
What is the InChIKey of (6E)-N-[6-(2-amino-4-fluoroanilino)-6-oxohexyl]-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalene-2-carboxamide?
The InChIKey is JKXLMTRMQUEHDR-UDWIEESQSA-N. The full InChI is InChI=1S/C32H28F7N3O3/c33-24-8-10-27(26(40)17-24)42-28(43)4-2-1-3-11-41-30(45)21-7-9-25-19(15-21)5-6-20(29(25)44)12-18-13-22(31(34,35)36)16-23(14-18)32(37,38)39/h7-10,12-17H,1-6,11,40H2,(H,41,45)(H,42,43)/b20-12+.
What are the key properties of (6E)-N-[6-(2-amino-4-fluoroanilino)-6-oxohexyl]-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalene-2-carboxamide?
(6E)-N-[6-(2-amino-4-fluoroanilino)-6-oxohexyl]-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalene-2-carboxamide has a molecular weight of 635.58 g/mol, XLogP of 7.59, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-N-[6-(2-amino-4-fluoroanilino)-6-oxohexyl]-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalene-2-carboxamide is sourced from PubChem (CID 155168678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).