3-fluoro-N-[[3-methoxy-4-[[4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]methylideneamino]benzamide

C28H28FN3O4 — CID 3937677

IUPAC3-fluoro-N-[[3-methoxy-4-[[4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]methylideneamino]benzamide
SMILESCOc1cc(C=NNC(=O)c2cccc(F)c2)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1
InChIInChI=1S/C28H28FN3O4/c1-35-26-16-21(18-30-31-27(33)23-6-5-7-24(29)17-23)10-13-25(26)36-19-20-8-11-22(12-9-20)28(34)32-14-3-2-4-15-32/h5-13,16-18H,2-4,14-15,19H2,1H3,(H,31,33)
InChIKeyBZAYSOURWYYOTH-UHFFFAOYSA-N
MW489.55 g/mol
LogP4.80
Rot. Bonds8

About 3-fluoro-N-[[3-methoxy-4-[[4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]methylideneamino]benzamide

3-fluoro-N-[[3-methoxy-4-[[4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]methylideneamino]benzamide (PubChem CID 3937677) has the molecular formula C28H28FN3O4 and a molecular weight of 489.55 g/mol. Its IUPAC name is 3-fluoro-N-[[3-methoxy-4-[[4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[[3-methoxy-4-[[4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]methylideneamino]benzamide
PubChem CID3937677
Molecular FormulaC28H28FN3O4
Molecular Weight489.55 g/mol
Exact Mass489.21
IUPAC Name3-fluoro-N-[[3-methoxy-4-[[4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]methylideneamino]benzamide
SMILESCOc1cc(C=NNC(=O)c2cccc(F)c2)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1
InChIInChI=1S/C28H28FN3O4/c1-35-26-16-21(18-30-31-27(33)23-6-5-7-24(29)17-23)10-13-25(26)36-19-20-8-11-22(12-9-20)28(34)32-14-3-2-4-15-32/h5-13,16-18H,2-4,14-15,19H2,1H3,(H,31,33)
InChIKeyBZAYSOURWYYOTH-UHFFFAOYSA-N
XLogP4.80
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 126325384
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126325475
1-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea
CID 51342273
4-[[2-ethoxy-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126321160
3,4-diethoxy-N-[(E)-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 126325507
N-[(E)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126329870
N-[(3-fluorophenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 2693745
N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
CID 5430728
4-chloro-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 6087922
methyl N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamate
CID 9075501
3-bromo-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 6034793
4-ethoxy-N-[(E)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 126315816

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[3-methoxy-4-[[4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]methylideneamino]benzamide?
The IUPAC name of 3-fluoro-N-[[3-methoxy-4-[[4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]methylideneamino]benzamide (CID 3937677) is 3-fluoro-N-[[3-methoxy-4-[[4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]methylideneamino]benzamide.
What is the SMILES notation for 3-fluoro-N-[[3-methoxy-4-[[4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]methylideneamino]benzamide?
The canonical SMILES for 3-fluoro-N-[[3-methoxy-4-[[4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]methylideneamino]benzamide is COc1cc(C=NNC(=O)c2cccc(F)c2)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1.
What is the InChIKey of 3-fluoro-N-[[3-methoxy-4-[[4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]methylideneamino]benzamide?
The InChIKey is BZAYSOURWYYOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O4/c1-35-26-16-21(18-30-31-27(33)23-6-5-7-24(29)17-23)10-13-25(26)36-19-20-8-11-22(12-9-20)28(34)32-14-3-2-4-15-32/h5-13,16-18H,2-4,14-15,19H2,1H3,(H,31,33).
What are the key properties of 3-fluoro-N-[[3-methoxy-4-[[4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]methylideneamino]benzamide?
3-fluoro-N-[[3-methoxy-4-[[4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]methylideneamino]benzamide has a molecular weight of 489.55 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[3-methoxy-4-[[4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 3937677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).