N-[[4-[[1-(4-chlorophenyl)but-1-enylamino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide

C25H22ClF2N3O3 — CID 57320590

IUPACN-[[4-[[1-(4-chlorophenyl)but-1-enylamino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide
SMILESCCC=C(NOCc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H22ClF2N3O3/c1-2-4-22(17-9-11-18(26)12-10-17)31-34-15-16-7-13-19(14-8-16)29-25(33)30-24(32)23-20(27)5-3-6-21(23)28/h3-14,31H,2,15H2,1H3,(H2,29,30,32,33)
InChIKeyJLDJIJRKLWWROE-UHFFFAOYSA-N
MW485.92 g/mol
LogP6.05
Rot. Bonds8

About N-[[4-[[1-(4-chlorophenyl)but-1-enylamino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide

N-[[4-[[1-(4-chlorophenyl)but-1-enylamino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide (PubChem CID 57320590) has the molecular formula C25H22ClF2N3O3 and a molecular weight of 485.92 g/mol. Its IUPAC name is N-[[4-[[1-(4-chlorophenyl)but-1-enylamino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[[4-[[1-(4-chlorophenyl)but-1-enylamino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide
PubChem CID57320590
Molecular FormulaC25H22ClF2N3O3
Molecular Weight485.92 g/mol
Exact Mass485.13
IUPAC NameN-[[4-[[1-(4-chlorophenyl)but-1-enylamino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide
SMILESCCC=C(NOCc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H22ClF2N3O3/c1-2-4-22(17-9-11-18(26)12-10-17)31-34-15-16-7-13-19(14-8-16)29-25(33)30-24(32)23-20(27)5-3-6-21(23)28/h3-14,31H,2,15H2,1H3,(H2,29,30,32,33)
InChIKeyJLDJIJRKLWWROE-UHFFFAOYSA-N
XLogP6.05
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.92
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[[[(4-chlorophenyl)-cyclopropylidenemethyl]amino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide
CID 56628540
N-[[4-[[(Z)-1-(4-chlorophenyl)propylideneamino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide
CID 88671840
N-[[4-[[(Z)-[1-(4-chlorophenyl)-2-methylpropylidene]amino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide
CID 88676124
N-[[4-[(2-chlorophenoxy)methyl]phenyl]carbamoyl]-2,6-difluorobenzamide
CID 70577810
2-chloro-N-[[4-[(1-phenylprop-1-enylamino)oxymethyl]phenyl]carbamoyl]benzamide
CID 56616220
2,6-difluoro-N-[[4-(1-phenylmethoxyethyl)phenyl]carbamoyl]benzamide
CID 70575675
N-[(4-chlorophenyl)carbamoyl]-2,4,6-trifluorobenzamide
CID 53439408
N-[(4-chloro-3-methylphenyl)carbamoyl]-2,6-difluorobenzamide
CID 23276006
N-[(3-chloro-4-methylphenyl)carbamoyl]-2,6-difluorobenzamide
CID 23276007
2,6-difluoro-N-[(3-methyl-4-phenylmethoxyphenyl)carbamoyl]benzamide
CID 20524527
N-[[4-(difluoromethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide
CID 134110234
N-[(3,5-dichloro-4-methoxyphenyl)carbamoyl]-2,6-difluorobenzamide
CID 54288472

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[1-(4-chlorophenyl)but-1-enylamino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide?
The IUPAC name of N-[[4-[[1-(4-chlorophenyl)but-1-enylamino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide (CID 57320590) is N-[[4-[[1-(4-chlorophenyl)but-1-enylamino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[[4-[[1-(4-chlorophenyl)but-1-enylamino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[[4-[[1-(4-chlorophenyl)but-1-enylamino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide is CCC=C(NOCc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1)c1ccc(Cl)cc1.
What is the InChIKey of N-[[4-[[1-(4-chlorophenyl)but-1-enylamino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide?
The InChIKey is JLDJIJRKLWWROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF2N3O3/c1-2-4-22(17-9-11-18(26)12-10-17)31-34-15-16-7-13-19(14-8-16)29-25(33)30-24(32)23-20(27)5-3-6-21(23)28/h3-14,31H,2,15H2,1H3,(H2,29,30,32,33).
What are the key properties of N-[[4-[[1-(4-chlorophenyl)but-1-enylamino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide?
N-[[4-[[1-(4-chlorophenyl)but-1-enylamino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide has a molecular weight of 485.92 g/mol, XLogP of 6.05, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[1-(4-chlorophenyl)but-1-enylamino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide is sourced from PubChem (CID 57320590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).