N-[[4-[[[(4-chlorophenyl)-cyclopropylidenemethyl]amino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide

C25H20ClF2N3O3 — CID 56628540

IUPACN-[[4-[[[(4-chlorophenyl)-cyclopropylidenemethyl]amino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide
SMILESO=C(NC(=O)c1c(F)cccc1F)Nc1ccc(CONC(=C2CC2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H20ClF2N3O3/c26-18-10-8-17(9-11-18)23(16-6-7-16)31-34-14-15-4-12-19(13-5-15)29-25(33)30-24(32)22-20(27)2-1-3-21(22)28/h1-5,8-13,31H,6-7,14H2,(H2,29,30,32,33)
InChIKeyNPKFYYNSTHBNIO-UHFFFAOYSA-N
MW483.90 g/mol
LogP5.81
Rot. Bonds7

About N-[[4-[[[(4-chlorophenyl)-cyclopropylidenemethyl]amino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide

N-[[4-[[[(4-chlorophenyl)-cyclopropylidenemethyl]amino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide (PubChem CID 56628540) has the molecular formula C25H20ClF2N3O3 and a molecular weight of 483.90 g/mol. Its IUPAC name is N-[[4-[[[(4-chlorophenyl)-cyclopropylidenemethyl]amino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[[4-[[[(4-chlorophenyl)-cyclopropylidenemethyl]amino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide
PubChem CID56628540
Molecular FormulaC25H20ClF2N3O3
Molecular Weight483.90 g/mol
Exact Mass483.12
IUPAC NameN-[[4-[[[(4-chlorophenyl)-cyclopropylidenemethyl]amino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide
SMILESO=C(NC(=O)c1c(F)cccc1F)Nc1ccc(CONC(=C2CC2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H20ClF2N3O3/c26-18-10-8-17(9-11-18)23(16-6-7-16)31-34-14-15-4-12-19(13-5-15)29-25(33)30-24(32)22-20(27)2-1-3-21(22)28/h1-5,8-13,31H,6-7,14H2,(H2,29,30,32,33)
InChIKeyNPKFYYNSTHBNIO-UHFFFAOYSA-N
XLogP5.81
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.90
LogP ≤ 55.81
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-[[1-(4-chlorophenyl)but-1-enylamino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide
CID 57320590
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
N-[(4-chlorophenyl)carbamoyl]-2,4,6-trifluorobenzamide
CID 53439408
2,6-difluoro-N-[[4-(1-phenylmethoxyethyl)phenyl]carbamoyl]benzamide
CID 70575675
N-[[4-(difluoromethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide
CID 134110234
N-[[4-[carbamoyl-(3,4-dichlorophenyl)carbamoyl]phenyl]carbamoyl]-2,6-difluorobenzamide
CID 142626372
N-[(3-chloro-4-methylphenyl)carbamoyl]-2,6-difluorobenzamide
CID 23276007
N-[(4-chloro-3-methylphenyl)carbamoyl]-2,6-difluorobenzamide
CID 23276006
N-[[6-(4-chlorophenyl)sulfanyl-3-pyridinyl]carbamoyl]-2,6-difluorobenzamide
CID 12912845
2,6-difluoro-N-[(3-methyl-4-phenylmethoxyphenyl)carbamoyl]benzamide
CID 20524527

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[[(4-chlorophenyl)-cyclopropylidenemethyl]amino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide?
The IUPAC name of N-[[4-[[[(4-chlorophenyl)-cyclopropylidenemethyl]amino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide (CID 56628540) is N-[[4-[[[(4-chlorophenyl)-cyclopropylidenemethyl]amino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[[4-[[[(4-chlorophenyl)-cyclopropylidenemethyl]amino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[[4-[[[(4-chlorophenyl)-cyclopropylidenemethyl]amino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide is O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(CONC(=C2CC2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[[4-[[[(4-chlorophenyl)-cyclopropylidenemethyl]amino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide?
The InChIKey is NPKFYYNSTHBNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF2N3O3/c26-18-10-8-17(9-11-18)23(16-6-7-16)31-34-14-15-4-12-19(13-5-15)29-25(33)30-24(32)22-20(27)2-1-3-21(22)28/h1-5,8-13,31H,6-7,14H2,(H2,29,30,32,33).
What are the key properties of N-[[4-[[[(4-chlorophenyl)-cyclopropylidenemethyl]amino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide?
N-[[4-[[[(4-chlorophenyl)-cyclopropylidenemethyl]amino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide has a molecular weight of 483.90 g/mol, XLogP of 5.81, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[[(4-chlorophenyl)-cyclopropylidenemethyl]amino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide is sourced from PubChem (CID 56628540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).