3,4-dimethoxy-N-[2-[[[3-[3-(trifluoromethyl)phenoxy]phenyl]methylideneamino]carbamoyl]phenyl]benzamide

C30H24F3N3O5 — CID 66637894

IUPAC3,4-dimethoxy-N-[2-[[[3-[3-(trifluoromethyl)phenoxy]phenyl]methylideneamino]carbamoyl]phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccccc2C(=O)NN=Cc2cccc(Oc3cccc(C(F)(F)F)c3)c2)cc1OC
InChIInChI=1S/C30H24F3N3O5/c1-39-26-14-13-20(16-27(26)40-2)28(37)35-25-12-4-3-11-24(25)29(38)36-34-18-19-7-5-9-22(15-19)41-23-10-6-8-21(17-23)30(31,32)33/h3-18H,1-2H3,(H,35,37)(H,36,38)
InChIKeySSTIWPLYYAMEQP-UHFFFAOYSA-N
MW563.53 g/mol
LogP6.53
Rot. Bonds9

About 3,4-dimethoxy-N-[2-[[[3-[3-(trifluoromethyl)phenoxy]phenyl]methylideneamino]carbamoyl]phenyl]benzamide

3,4-dimethoxy-N-[2-[[[3-[3-(trifluoromethyl)phenoxy]phenyl]methylideneamino]carbamoyl]phenyl]benzamide (PubChem CID 66637894) has the molecular formula C30H24F3N3O5 and a molecular weight of 563.53 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[2-[[[3-[3-(trifluoromethyl)phenoxy]phenyl]methylideneamino]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[2-[[[3-[3-(trifluoromethyl)phenoxy]phenyl]methylideneamino]carbamoyl]phenyl]benzamide
PubChem CID66637894
Molecular FormulaC30H24F3N3O5
Molecular Weight563.53 g/mol
Exact Mass563.17
IUPAC Name3,4-dimethoxy-N-[2-[[[3-[3-(trifluoromethyl)phenoxy]phenyl]methylideneamino]carbamoyl]phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccccc2C(=O)NN=Cc2cccc(Oc3cccc(C(F)(F)F)c3)c2)cc1OC
InChIInChI=1S/C30H24F3N3O5/c1-39-26-14-13-20(16-27(26)40-2)28(37)35-25-12-4-3-11-24(25)29(38)36-34-18-19-7-5-9-22(15-19)41-23-10-6-8-21(17-23)30(31,32)33/h3-18H,1-2H3,(H,35,37)(H,36,38)
InChIKeySSTIWPLYYAMEQP-UHFFFAOYSA-N
XLogP6.53
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.53
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

5-chloro-2-methoxy-N-[(E)-[3-[3-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide
CID 45109000
3,4-dimethoxy-N-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide
CID 126332450
N-[2-[[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide
CID 136648311
3,4-dimethoxy-N-[2-[[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 6886720
N-[(E)-(3-fluorophenyl)methylideneamino]-2-[(4-methoxybenzoyl)amino]benzamide
CID 23107609
N-[(E)-[3-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 46804116
N-[(E)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126329870
N-[2-[[(3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-methylbenzamide
CID 1034803
4-hydroxy-3-methoxy-N-[(3-phenoxyphenyl)methylideneamino]benzamide
CID 24818461
N-[2-[[(2,5-dimethylphenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide
CID 66638397
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[(4-fluorobenzoyl)amino]benzamide
CID 23107297
N-(2-methoxyphenyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 8873512

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[2-[[[3-[3-(trifluoromethyl)phenoxy]phenyl]methylideneamino]carbamoyl]phenyl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[2-[[[3-[3-(trifluoromethyl)phenoxy]phenyl]methylideneamino]carbamoyl]phenyl]benzamide (CID 66637894) is 3,4-dimethoxy-N-[2-[[[3-[3-(trifluoromethyl)phenoxy]phenyl]methylideneamino]carbamoyl]phenyl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[2-[[[3-[3-(trifluoromethyl)phenoxy]phenyl]methylideneamino]carbamoyl]phenyl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[2-[[[3-[3-(trifluoromethyl)phenoxy]phenyl]methylideneamino]carbamoyl]phenyl]benzamide is COc1ccc(C(=O)Nc2ccccc2C(=O)NN=Cc2cccc(Oc3cccc(C(F)(F)F)c3)c2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[2-[[[3-[3-(trifluoromethyl)phenoxy]phenyl]methylideneamino]carbamoyl]phenyl]benzamide?
The InChIKey is SSTIWPLYYAMEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N3O5/c1-39-26-14-13-20(16-27(26)40-2)28(37)35-25-12-4-3-11-24(25)29(38)36-34-18-19-7-5-9-22(15-19)41-23-10-6-8-21(17-23)30(31,32)33/h3-18H,1-2H3,(H,35,37)(H,36,38).
What are the key properties of 3,4-dimethoxy-N-[2-[[[3-[3-(trifluoromethyl)phenoxy]phenyl]methylideneamino]carbamoyl]phenyl]benzamide?
3,4-dimethoxy-N-[2-[[[3-[3-(trifluoromethyl)phenoxy]phenyl]methylideneamino]carbamoyl]phenyl]benzamide has a molecular weight of 563.53 g/mol, XLogP of 6.53, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[2-[[[3-[3-(trifluoromethyl)phenoxy]phenyl]methylideneamino]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 66637894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).