tert-butyl N-methyl-N-[4-oxo-4-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]butyl]carbamate

C24H29F3N4O4 — CID 155211826

IUPACtert-butyl N-methyl-N-[4-oxo-4-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]butyl]carbamate
SMILESCN(CCCC(=O)NNC(=O)c1ccccc1Nc1ccc(C(F)(F)F)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H29F3N4O4/c1-23(2,3)35-22(34)31(4)15-7-10-20(32)29-30-21(33)18-8-5-6-9-19(18)28-17-13-11-16(12-14-17)24(25,26)27/h5-6,8-9,11-14,28H,7,10,15H2,1-4H3,(H,29,32)(H,30,33)
InChIKeyBPXGOMBNEJTBLI-UHFFFAOYSA-N
MW494.51 g/mol
LogP4.86
Rot. Bonds7

About tert-butyl N-methyl-N-[4-oxo-4-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]butyl]carbamate

tert-butyl N-methyl-N-[4-oxo-4-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]butyl]carbamate (PubChem CID 155211826) has the molecular formula C24H29F3N4O4 and a molecular weight of 494.51 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[4-oxo-4-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[4-oxo-4-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]butyl]carbamate
PubChem CID155211826
Molecular FormulaC24H29F3N4O4
Molecular Weight494.51 g/mol
Exact Mass494.21
IUPAC Nametert-butyl N-methyl-N-[4-oxo-4-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]butyl]carbamate
SMILESCN(CCCC(=O)NNC(=O)c1ccccc1Nc1ccc(C(F)(F)F)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H29F3N4O4/c1-23(2,3)35-22(34)31(4)15-7-10-20(32)29-30-21(33)18-8-5-6-9-19(18)28-17-13-11-16(12-14-17)24(25,26)27/h5-6,8-9,11-14,28H,7,10,15H2,1-4H3,(H,29,32)(H,30,33)
InChIKeyBPXGOMBNEJTBLI-UHFFFAOYSA-N
XLogP4.86
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.51
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl-[2-oxo-2-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]ethyl]carbamic acid
CID 166680960
N'-(4-cyanobutanoyl)-2-[4-(trifluoromethyl)anilino]benzohydrazide
CID 147657405
[2-oxo-2-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]ethyl]carbamic acid
CID 155211805
ethyl 2,2-dimethyl-3-oxo-3-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]propanoate
CID 155211832
N'-(2-cyano-2-methylpropanoyl)-2-[4-(trifluoromethyl)anilino]benzohydrazide
CID 155224042
tert-butyl N-methyl-N-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]carbamate
CID 135372069
ethane;1-phenylsulfanyl-3-[[2-[4-(trifluoromethyl)anilino]benzoyl]amino]urea
CID 155713022
3-methyl-2-oxo-N'-[2-[4-(trifluoromethyl)anilino]benzoyl]pyrrolidine-3-carbohydrazide
CID 155223984
tert-butyl N-[2-[2-(acetamidocarbamoyl)phenyl]ethyl]-N-methylcarbamate
CID 122153154
tert-butyl N-methyl-N-[4-oxo-4-(2-pyrrolidin-1-ylanilino)butyl]carbamate
CID 60595272
2-[4-(trifluoromethyl)anilino]benzamide
CID 71461991
ethane;formamide;N-(1-hydroxyethyl)-2-[4-(trifluoromethyl)anilino]benzamide
CID 155713070

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[4-oxo-4-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]butyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[4-oxo-4-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]butyl]carbamate (CID 155211826) is tert-butyl N-methyl-N-[4-oxo-4-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[4-oxo-4-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]butyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[4-oxo-4-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]butyl]carbamate is CN(CCCC(=O)NNC(=O)c1ccccc1Nc1ccc(C(F)(F)F)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[4-oxo-4-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]butyl]carbamate?
The InChIKey is BPXGOMBNEJTBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O4/c1-23(2,3)35-22(34)31(4)15-7-10-20(32)29-30-21(33)18-8-5-6-9-19(18)28-17-13-11-16(12-14-17)24(25,26)27/h5-6,8-9,11-14,28H,7,10,15H2,1-4H3,(H,29,32)(H,30,33).
What are the key properties of tert-butyl N-methyl-N-[4-oxo-4-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]butyl]carbamate?
tert-butyl N-methyl-N-[4-oxo-4-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]butyl]carbamate has a molecular weight of 494.51 g/mol, XLogP of 4.86, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[4-oxo-4-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]butyl]carbamate is sourced from PubChem (CID 155211826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).