N-[4-[[(E)-[(Z)-ethylideneamino]-[2-fluoro-4-(2-methoxyethoxy)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]amino]phenyl]-N'-(1,1,1-trifluoro-2-methylpropan-2-yl)propanediamide

C26H30F4N4O4 — CID 168926885

IUPACN-[4-[[(E)-[(Z)-ethylideneamino]-[2-fluoro-4-(2-methoxyethoxy)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]amino]phenyl]-N'-(1,1,1-trifluoro-2-methylpropan-2-yl)propanediamide
SMILESC=c1cc(OCCOC)cc(F)/c1=C(\N=C/C)Nc1ccc(NC(=O)CC(=O)NC(C)(C)C(F)(F)F)cc1
InChIInChI=1S/C26H30F4N4O4/c1-6-31-24(23-16(2)13-19(14-20(23)27)38-12-11-37-5)33-18-9-7-17(8-10-18)32-21(35)15-22(36)34-25(3,4)26(28,29)30/h6-10,13-14,33H,2,11-12,15H2,1,3-5H3,(H,32,35)(H,34,36)/b24-23-,31-6-
InChIKeyBKVAXUGKGCLPLK-OVVPLDLGSA-N
MW538.54 g/mol
LogP3.32
Rot. Bonds11

About N-[4-[[(E)-[(Z)-ethylideneamino]-[2-fluoro-4-(2-methoxyethoxy)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]amino]phenyl]-N'-(1,1,1-trifluoro-2-methylpropan-2-yl)propanediamide

N-[4-[[(E)-[(Z)-ethylideneamino]-[2-fluoro-4-(2-methoxyethoxy)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]amino]phenyl]-N'-(1,1,1-trifluoro-2-methylpropan-2-yl)propanediamide (PubChem CID 168926885) has the molecular formula C26H30F4N4O4 and a molecular weight of 538.54 g/mol. Its IUPAC name is N-[4-[[(E)-[(Z)-ethylideneamino]-[2-fluoro-4-(2-methoxyethoxy)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]amino]phenyl]-N'-(1,1,1-trifluoro-2-methylpropan-2-yl)propanediamide.

Molecular Properties

Compound NameN-[4-[[(E)-[(Z)-ethylideneamino]-[2-fluoro-4-(2-methoxyethoxy)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]amino]phenyl]-N'-(1,1,1-trifluoro-2-methylpropan-2-yl)propanediamide
PubChem CID168926885
Molecular FormulaC26H30F4N4O4
Molecular Weight538.54 g/mol
Exact Mass538.22
IUPAC NameN-[4-[[(E)-[(Z)-ethylideneamino]-[2-fluoro-4-(2-methoxyethoxy)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]amino]phenyl]-N'-(1,1,1-trifluoro-2-methylpropan-2-yl)propanediamide
SMILESC=c1cc(OCCOC)cc(F)/c1=C(\N=C/C)Nc1ccc(NC(=O)CC(=O)NC(C)(C)C(F)(F)F)cc1
InChIInChI=1S/C26H30F4N4O4/c1-6-31-24(23-16(2)13-19(14-20(23)27)38-12-11-37-5)33-18-9-7-17(8-10-18)32-21(35)15-22(36)34-25(3,4)26(28,29)30/h6-10,13-14,33H,2,11-12,15H2,1,3-5H3,(H,32,35)(H,34,36)/b24-23-,31-6-
InChIKeyBKVAXUGKGCLPLK-OVVPLDLGSA-N
XLogP3.32
TPSA101.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.54
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

N-[4-[[(E)-[(Z)-ethylideneamino]-[2-fluoro-4-(2-methoxyethoxy)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]amino]phenyl]-3-oxopropanamide;N-methylmethanamine;3-methyloctane
CID 168927029
N-(2,2-dimethylpropyl)-1-formyl-N-methylcyclopropane-1-carboxamide;4-N-[(E)-[(Z)-ethylideneamino]-[2-fluoro-4-(2-methoxyethoxy)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]-1-N-methylbenzene-1,4-diamine
CID 168927165
4-N-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenyl]-1-N-methylbenzene-1,4-diamine
CID 168926957
1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]urea
CID 168927114
methyl 3-[4-(2-methoxyethoxy)anilino]-3-oxopropanoate
CID 28638031
4-fluoro-N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-4-methylpentanamide
CID 171420046
N-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]-2-(methylamino)propanamide
CID 168927219
methyl 3-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]anilino]-3-oxopropanoate
CID 168927366
3-tert-butyl-N-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]pyrrolidine-1-carboxamide
CID 168926823
5-chloro-N-[4-(2-methoxyethoxy)phenyl]pentanamide
CID 43701603
N-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]-2-(oxolan-2-ylmethoxy)acetamide
CID 168926953
N-(4-chlorophenyl)-2-[4-(2-methoxyethoxy)anilino]acetamide
CID 54822618

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(E)-[(Z)-ethylideneamino]-[2-fluoro-4-(2-methoxyethoxy)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]amino]phenyl]-N'-(1,1,1-trifluoro-2-methylpropan-2-yl)propanediamide?
The IUPAC name of N-[4-[[(E)-[(Z)-ethylideneamino]-[2-fluoro-4-(2-methoxyethoxy)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]amino]phenyl]-N'-(1,1,1-trifluoro-2-methylpropan-2-yl)propanediamide (CID 168926885) is N-[4-[[(E)-[(Z)-ethylideneamino]-[2-fluoro-4-(2-methoxyethoxy)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]amino]phenyl]-N'-(1,1,1-trifluoro-2-methylpropan-2-yl)propanediamide.
What is the SMILES notation for N-[4-[[(E)-[(Z)-ethylideneamino]-[2-fluoro-4-(2-methoxyethoxy)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]amino]phenyl]-N'-(1,1,1-trifluoro-2-methylpropan-2-yl)propanediamide?
The canonical SMILES for N-[4-[[(E)-[(Z)-ethylideneamino]-[2-fluoro-4-(2-methoxyethoxy)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]amino]phenyl]-N'-(1,1,1-trifluoro-2-methylpropan-2-yl)propanediamide is C=c1cc(OCCOC)cc(F)/c1=C(\N=C/C)Nc1ccc(NC(=O)CC(=O)NC(C)(C)C(F)(F)F)cc1.
What is the InChIKey of N-[4-[[(E)-[(Z)-ethylideneamino]-[2-fluoro-4-(2-methoxyethoxy)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]amino]phenyl]-N'-(1,1,1-trifluoro-2-methylpropan-2-yl)propanediamide?
The InChIKey is BKVAXUGKGCLPLK-OVVPLDLGSA-N. The full InChI is InChI=1S/C26H30F4N4O4/c1-6-31-24(23-16(2)13-19(14-20(23)27)38-12-11-37-5)33-18-9-7-17(8-10-18)32-21(35)15-22(36)34-25(3,4)26(28,29)30/h6-10,13-14,33H,2,11-12,15H2,1,3-5H3,(H,32,35)(H,34,36)/b24-23-,31-6-.
What are the key properties of N-[4-[[(E)-[(Z)-ethylideneamino]-[2-fluoro-4-(2-methoxyethoxy)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]amino]phenyl]-N'-(1,1,1-trifluoro-2-methylpropan-2-yl)propanediamide?
N-[4-[[(E)-[(Z)-ethylideneamino]-[2-fluoro-4-(2-methoxyethoxy)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]amino]phenyl]-N'-(1,1,1-trifluoro-2-methylpropan-2-yl)propanediamide has a molecular weight of 538.54 g/mol, XLogP of 3.32, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(E)-[(Z)-ethylideneamino]-[2-fluoro-4-(2-methoxyethoxy)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]amino]phenyl]-N'-(1,1,1-trifluoro-2-methylpropan-2-yl)propanediamide is sourced from PubChem (CID 168926885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).