2-chloro-N'-[2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]acetyl]benzohydrazide

C21H23ClF3N3O3 — CID 52690938

IUPAC2-chloro-N'-[2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]acetyl]benzohydrazide
SMILESCc1cc(CN(C)CC(=O)NNC(=O)c2ccccc2Cl)cc(C)c1OCC(F)(F)F
InChIInChI=1S/C21H23ClF3N3O3/c1-13-8-15(9-14(2)19(13)31-12-21(23,24)25)10-28(3)11-18(29)26-27-20(30)16-6-4-5-7-17(16)22/h4-9H,10-12H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyWDBPVOMTKYYVCE-UHFFFAOYSA-N
MW457.88 g/mol
LogP3.79
Rot. Bonds7

About 2-chloro-N'-[2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]acetyl]benzohydrazide

2-chloro-N'-[2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]acetyl]benzohydrazide (PubChem CID 52690938) has the molecular formula C21H23ClF3N3O3 and a molecular weight of 457.88 g/mol. Its IUPAC name is 2-chloro-N'-[2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]acetyl]benzohydrazide.

Molecular Properties

Compound Name2-chloro-N'-[2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]acetyl]benzohydrazide
PubChem CID52690938
Molecular FormulaC21H23ClF3N3O3
Molecular Weight457.88 g/mol
Exact Mass457.14
IUPAC Name2-chloro-N'-[2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]acetyl]benzohydrazide
SMILESCc1cc(CN(C)CC(=O)NNC(=O)c2ccccc2Cl)cc(C)c1OCC(F)(F)F
InChIInChI=1S/C21H23ClF3N3O3/c1-13-8-15(9-14(2)19(13)31-12-21(23,24)25)10-28(3)11-18(29)26-27-20(30)16-6-4-5-7-17(16)22/h4-9H,10-12H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyWDBPVOMTKYYVCE-UHFFFAOYSA-N
XLogP3.79
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.88
LogP ≤ 53.79
H-Bond Donors ≤ 52
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-(2,6-dichlorophenyl)-2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]acetamide
CID 52690847
N-(3-chloro-2-methylphenyl)-2-[[2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]acetyl]amino]acetamide
CID 60524139
2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-N-(2-nitrophenyl)acetamide
CID 52690735
2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-N-(4-methoxyphenyl)acetamide
CID 55861670
N-(3-cyanothiophen-2-yl)-2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]acetamide
CID 55861159
N-[2-[2-(2-chlorobenzoyl)hydrazinyl]-2-oxoethyl]-4-fluoro-N-methylbenzenesulfonamide
CID 9339527
2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-N-methyl-N-(1,3-thiazol-2-yl)acetamide
CID 55861170
N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methyl-2-(methylamino)acetamide;hydrochloride
CID 119740719
N'-[2-[(3,4-dichlorophenyl)methyl-methylamino]acetyl]benzohydrazide
CID 9251458
N-[2-[2-(2-chlorobenzoyl)hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
CID 26854580
2-chloro-N'-[2-(2,4-dimethylphenoxy)acetyl]benzohydrazide
CID 909280
N-[2-[2-(2-chlorobenzoyl)hydrazinyl]-2-oxoethyl]-4-cyano-N-methylbenzenesulfonamide
CID 32925814

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-[2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]acetyl]benzohydrazide?
The IUPAC name of 2-chloro-N'-[2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]acetyl]benzohydrazide (CID 52690938) is 2-chloro-N'-[2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]acetyl]benzohydrazide.
What is the SMILES notation for 2-chloro-N'-[2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]acetyl]benzohydrazide?
The canonical SMILES for 2-chloro-N'-[2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]acetyl]benzohydrazide is Cc1cc(CN(C)CC(=O)NNC(=O)c2ccccc2Cl)cc(C)c1OCC(F)(F)F.
What is the InChIKey of 2-chloro-N'-[2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]acetyl]benzohydrazide?
The InChIKey is WDBPVOMTKYYVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N3O3/c1-13-8-15(9-14(2)19(13)31-12-21(23,24)25)10-28(3)11-18(29)26-27-20(30)16-6-4-5-7-17(16)22/h4-9H,10-12H2,1-3H3,(H,26,29)(H,27,30).
What are the key properties of 2-chloro-N'-[2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]acetyl]benzohydrazide?
2-chloro-N'-[2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]acetyl]benzohydrazide has a molecular weight of 457.88 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]acetyl]benzohydrazide is sourced from PubChem (CID 52690938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).