N-[[4-[[(Z)-[1-(4-chlorophenyl)-2-methylpropylidene]amino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide

C25H22ClF2N3O3 — CID 88676124

IUPACN-[[4-[[(Z)-[1-(4-chlorophenyl)-2-methylpropylidene]amino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide
SMILESCC(C)/C(=N/OCc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H22ClF2N3O3/c1-15(2)23(17-8-10-18(26)11-9-17)31-34-14-16-6-12-19(13-7-16)29-25(33)30-24(32)22-20(27)4-3-5-21(22)28/h3-13,15H,14H2,1-2H3,(H2,29,30,32,33)/b31-23-
InChIKeyCZYPVHWZCKVCGY-SXBRIOAWSA-N
MW485.92 g/mol
LogP6.16
Rot. Bonds7

About N-[[4-[[(Z)-[1-(4-chlorophenyl)-2-methylpropylidene]amino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide

N-[[4-[[(Z)-[1-(4-chlorophenyl)-2-methylpropylidene]amino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide (PubChem CID 88676124) has the molecular formula C25H22ClF2N3O3 and a molecular weight of 485.92 g/mol. Its IUPAC name is N-[[4-[[(Z)-[1-(4-chlorophenyl)-2-methylpropylidene]amino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[[4-[[(Z)-[1-(4-chlorophenyl)-2-methylpropylidene]amino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide
PubChem CID88676124
Molecular FormulaC25H22ClF2N3O3
Molecular Weight485.92 g/mol
Exact Mass485.13
IUPAC NameN-[[4-[[(Z)-[1-(4-chlorophenyl)-2-methylpropylidene]amino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide
SMILESCC(C)/C(=N/OCc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H22ClF2N3O3/c1-15(2)23(17-8-10-18(26)11-9-17)31-34-14-16-6-12-19(13-7-16)29-25(33)30-24(32)22-20(27)4-3-5-21(22)28/h3-13,15H,14H2,1-2H3,(H2,29,30,32,33)/b31-23-
InChIKeyCZYPVHWZCKVCGY-SXBRIOAWSA-N
XLogP6.16
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.92
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[[4-[[(Z)-1-(4-chlorophenyl)propylideneamino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide
CID 88671840
N-[[4-[[1-(4-chlorophenyl)but-1-enylamino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide
CID 57320590
N-[[4-[[[(4-chlorophenyl)-cyclopropylidenemethyl]amino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide
CID 56628540
N-[[4-[(2-chlorophenoxy)methyl]phenyl]carbamoyl]-2,6-difluorobenzamide
CID 70577810
2,6-difluoro-N-[[4-(1-phenylmethoxyethyl)phenyl]carbamoyl]benzamide
CID 70575675
2-chloro-N-[[4-[[[(4-chlorophenyl)-cyclopropylmethylidene]amino]oxymethyl]phenyl]carbamoyl]benzamide
CID 54514892
N-[[3-chloro-4-[1-(4-chlorophenyl)ethoxy]phenyl]carbamoyl]-2,6-difluorobenzamide
CID 20524417
N-[[4-(difluoromethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide
CID 134110234
N-[(4-chlorophenyl)carbamoyl]-2,4,6-trifluorobenzamide
CID 53439408
2,6-difluoro-N-[[4-(2-phenylpropoxy)phenyl]carbamoyl]benzamide
CID 20524560
N-[(4-chloro-3-methylphenyl)carbamoyl]-2,6-difluorobenzamide
CID 23276006
N-[(3-chloro-4-methylphenyl)carbamoyl]-2,6-difluorobenzamide
CID 23276007

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(Z)-[1-(4-chlorophenyl)-2-methylpropylidene]amino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide?
The IUPAC name of N-[[4-[[(Z)-[1-(4-chlorophenyl)-2-methylpropylidene]amino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide (CID 88676124) is N-[[4-[[(Z)-[1-(4-chlorophenyl)-2-methylpropylidene]amino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[[4-[[(Z)-[1-(4-chlorophenyl)-2-methylpropylidene]amino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[[4-[[(Z)-[1-(4-chlorophenyl)-2-methylpropylidene]amino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide is CC(C)/C(=N/OCc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1)c1ccc(Cl)cc1.
What is the InChIKey of N-[[4-[[(Z)-[1-(4-chlorophenyl)-2-methylpropylidene]amino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide?
The InChIKey is CZYPVHWZCKVCGY-SXBRIOAWSA-N. The full InChI is InChI=1S/C25H22ClF2N3O3/c1-15(2)23(17-8-10-18(26)11-9-17)31-34-14-16-6-12-19(13-7-16)29-25(33)30-24(32)22-20(27)4-3-5-21(22)28/h3-13,15H,14H2,1-2H3,(H2,29,30,32,33)/b31-23-.
What are the key properties of N-[[4-[[(Z)-[1-(4-chlorophenyl)-2-methylpropylidene]amino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide?
N-[[4-[[(Z)-[1-(4-chlorophenyl)-2-methylpropylidene]amino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide has a molecular weight of 485.92 g/mol, XLogP of 6.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[(Z)-[1-(4-chlorophenyl)-2-methylpropylidene]amino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide is sourced from PubChem (CID 88676124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).