N-[(4-chlorophenyl)-phenylmethyl]-4-(difluoromethoxy)-5-methoxy-2-nitrobenzamide

C22H17ClF2N2O5 — CID 46547937

IUPACN-[(4-chlorophenyl)-phenylmethyl]-4-(difluoromethoxy)-5-methoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)NC(c2ccccc2)c2ccc(Cl)cc2)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C22H17ClF2N2O5/c1-31-18-11-16(17(27(29)30)12-19(18)32-22(24)25)21(28)26-20(13-5-3-2-4-6-13)14-7-9-15(23)10-8-14/h2-12,20,22H,1H3,(H,26,28)
InChIKeySSDQJKJMRRRXCG-UHFFFAOYSA-N
MW462.84 g/mol
LogP5.38
Rot. Bonds8

About N-[(4-chlorophenyl)-phenylmethyl]-4-(difluoromethoxy)-5-methoxy-2-nitrobenzamide

N-[(4-chlorophenyl)-phenylmethyl]-4-(difluoromethoxy)-5-methoxy-2-nitrobenzamide (PubChem CID 46547937) has the molecular formula C22H17ClF2N2O5 and a molecular weight of 462.84 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-phenylmethyl]-4-(difluoromethoxy)-5-methoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-phenylmethyl]-4-(difluoromethoxy)-5-methoxy-2-nitrobenzamide
PubChem CID46547937
Molecular FormulaC22H17ClF2N2O5
Molecular Weight462.84 g/mol
Exact Mass462.08
IUPAC NameN-[(4-chlorophenyl)-phenylmethyl]-4-(difluoromethoxy)-5-methoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)NC(c2ccccc2)c2ccc(Cl)cc2)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C22H17ClF2N2O5/c1-31-18-11-16(17(27(29)30)12-19(18)32-22(24)25)21(28)26-20(13-5-3-2-4-6-13)14-7-9-15(23)10-8-14/h2-12,20,22H,1H3,(H,26,28)
InChIKeySSDQJKJMRRRXCG-UHFFFAOYSA-N
XLogP5.38
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.84
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(4-chlorophenyl)-phenylmethyl]-4-(difluoromethoxy)-5-methoxy-2-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(difluoromethoxy)-N-(2-hydroxyphenyl)-5-methoxy-2-nitrobenzamide
CID 17397142
4-(difluoromethoxy)-5-methoxy-N-(5-methylhexan-2-yl)-2-nitrobenzamide
CID 46516267
(2R)-2-[[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]amino]-4-methylpentanoic acid
CID 119364709
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 24557411
4-ethoxy-5-methoxy-2-nitro-N-(1-phenylethyl)benzamide
CID 51217068
(5-chloro-2-methoxyphenyl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46676029
4-(difluoromethoxy)-5-methoxy-N'-(2-naphthalen-2-yloxypropanoyl)-2-nitrobenzohydrazide
CID 46672369
N-[1-[2-(difluoromethoxy)phenyl]propyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55673054
4-(difluoromethoxy)-5-methoxy-N-[2-(2-methylpropanoylamino)ethyl]-2-nitrobenzamide
CID 24666454
[2-(2,6-dichloroanilino)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46676097
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 41407103
4-(difluoromethoxy)-N-[2-(dimethylamino)-2-oxoethyl]-5-methoxy-2-nitrobenzamide
CID 24654795

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-phenylmethyl]-4-(difluoromethoxy)-5-methoxy-2-nitrobenzamide?
The IUPAC name of N-[(4-chlorophenyl)-phenylmethyl]-4-(difluoromethoxy)-5-methoxy-2-nitrobenzamide (CID 46547937) is N-[(4-chlorophenyl)-phenylmethyl]-4-(difluoromethoxy)-5-methoxy-2-nitrobenzamide.
What is the SMILES notation for N-[(4-chlorophenyl)-phenylmethyl]-4-(difluoromethoxy)-5-methoxy-2-nitrobenzamide?
The canonical SMILES for N-[(4-chlorophenyl)-phenylmethyl]-4-(difluoromethoxy)-5-methoxy-2-nitrobenzamide is COc1cc(C(=O)NC(c2ccccc2)c2ccc(Cl)cc2)c([N+](=O)[O-])cc1OC(F)F.
What is the InChIKey of N-[(4-chlorophenyl)-phenylmethyl]-4-(difluoromethoxy)-5-methoxy-2-nitrobenzamide?
The InChIKey is SSDQJKJMRRRXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF2N2O5/c1-31-18-11-16(17(27(29)30)12-19(18)32-22(24)25)21(28)26-20(13-5-3-2-4-6-13)14-7-9-15(23)10-8-14/h2-12,20,22H,1H3,(H,26,28).
What are the key properties of N-[(4-chlorophenyl)-phenylmethyl]-4-(difluoromethoxy)-5-methoxy-2-nitrobenzamide?
N-[(4-chlorophenyl)-phenylmethyl]-4-(difluoromethoxy)-5-methoxy-2-nitrobenzamide has a molecular weight of 462.84 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-phenylmethyl]-4-(difluoromethoxy)-5-methoxy-2-nitrobenzamide is sourced from PubChem (CID 46547937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).