1-N'-[3-fluoro-4-[(E)-1-[5-methoxy-2-(methylideneamino)-4-(3-morpholin-4-ylpropoxy)phenyl]prop-1-enoxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C35H38F2N4O6 — CID 138481854

IUPAC1-N'-[3-fluoro-4-[(E)-1-[5-methoxy-2-(methylideneamino)-4-(3-morpholin-4-ylpropoxy)phenyl]prop-1-enoxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESC=Nc1cc(OCCCN2CCOCC2)c(OC)cc1/C(=C\C)Oc1ccc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)cc1F
InChIInChI=1S/C35H38F2N4O6/c1-4-29(26-21-31(44-3)32(22-28(26)38-2)46-17-5-14-41-15-18-45-19-16-41)47-30-11-10-25(20-27(30)37)40-34(43)35(12-13-35)33(42)39-24-8-6-23(36)7-9-24/h4,6-11,20-22H,2,5,12-19H2,1,3H3,(H,39,42)(H,40,43)/b29-4+
InChIKeyWPTIYMRJLMBBHB-AIFPUMKXSA-N
MW648.71 g/mol
LogP6.20
Rot. Bonds14

About 1-N'-[3-fluoro-4-[(E)-1-[5-methoxy-2-(methylideneamino)-4-(3-morpholin-4-ylpropoxy)phenyl]prop-1-enoxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[3-fluoro-4-[(E)-1-[5-methoxy-2-(methylideneamino)-4-(3-morpholin-4-ylpropoxy)phenyl]prop-1-enoxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 138481854) has the molecular formula C35H38F2N4O6 and a molecular weight of 648.71 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[(E)-1-[5-methoxy-2-(methylideneamino)-4-(3-morpholin-4-ylpropoxy)phenyl]prop-1-enoxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[3-fluoro-4-[(E)-1-[5-methoxy-2-(methylideneamino)-4-(3-morpholin-4-ylpropoxy)phenyl]prop-1-enoxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID138481854
Molecular FormulaC35H38F2N4O6
Molecular Weight648.71 g/mol
Exact Mass648.28
IUPAC Name1-N'-[3-fluoro-4-[(E)-1-[5-methoxy-2-(methylideneamino)-4-(3-morpholin-4-ylpropoxy)phenyl]prop-1-enoxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESC=Nc1cc(OCCCN2CCOCC2)c(OC)cc1/C(=C\C)Oc1ccc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)cc1F
InChIInChI=1S/C35H38F2N4O6/c1-4-29(26-21-31(44-3)32(22-28(26)38-2)46-17-5-14-41-15-18-45-19-16-41)47-30-11-10-25(20-27(30)37)40-34(43)35(12-13-35)33(42)39-24-8-6-23(36)7-9-24/h4,6-11,20-22H,2,5,12-19H2,1,3H3,(H,39,42)(H,40,43)/b29-4+
InChIKeyWPTIYMRJLMBBHB-AIFPUMKXSA-N
XLogP6.20
TPSA110.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.71
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N'-[3-fluoro-4-[(E)-1-[5-methoxy-2-(methylideneamino)-4-(3-morpholin-4-ylpropoxy)phenyl]prop-1-enoxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[3-fluoro-4-[(E)-1-[5-methoxy-2-(methylideneamino)-4-(3-morpholin-4-ylpropoxy)phenyl]prop-1-enoxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 138481854) is 1-N'-[3-fluoro-4-[(E)-1-[5-methoxy-2-(methylideneamino)-4-(3-morpholin-4-ylpropoxy)phenyl]prop-1-enoxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-[3-fluoro-4-[(E)-1-[5-methoxy-2-(methylideneamino)-4-(3-morpholin-4-ylpropoxy)phenyl]prop-1-enoxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[3-fluoro-4-[(E)-1-[5-methoxy-2-(methylideneamino)-4-(3-morpholin-4-ylpropoxy)phenyl]prop-1-enoxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is C=Nc1cc(OCCCN2CCOCC2)c(OC)cc1/C(=C\C)Oc1ccc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)cc1F.
What is the InChIKey of 1-N'-[3-fluoro-4-[(E)-1-[5-methoxy-2-(methylideneamino)-4-(3-morpholin-4-ylpropoxy)phenyl]prop-1-enoxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is WPTIYMRJLMBBHB-AIFPUMKXSA-N. The full InChI is InChI=1S/C35H38F2N4O6/c1-4-29(26-21-31(44-3)32(22-28(26)38-2)46-17-5-14-41-15-18-45-19-16-41)47-30-11-10-25(20-27(30)37)40-34(43)35(12-13-35)33(42)39-24-8-6-23(36)7-9-24/h4,6-11,20-22H,2,5,12-19H2,1,3H3,(H,39,42)(H,40,43)/b29-4+.
What are the key properties of 1-N'-[3-fluoro-4-[(E)-1-[5-methoxy-2-(methylideneamino)-4-(3-morpholin-4-ylpropoxy)phenyl]prop-1-enoxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
1-N'-[3-fluoro-4-[(E)-1-[5-methoxy-2-(methylideneamino)-4-(3-morpholin-4-ylpropoxy)phenyl]prop-1-enoxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 648.71 g/mol, XLogP of 6.20, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[3-fluoro-4-[(E)-1-[5-methoxy-2-(methylideneamino)-4-(3-morpholin-4-ylpropoxy)phenyl]prop-1-enoxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 138481854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).