tert-butyl N-[2-[2-chloro-4-[2-[2-[2-chloro-4-(trifluoromethyl)phenoxy]acetyl]hydrazinyl]phenoxy]ethyl]-N-methylcarbamate

C23H26Cl2F3N3O5 — CID 151460594

IUPACtert-butyl N-[2-[2-chloro-4-[2-[2-[2-chloro-4-(trifluoromethyl)phenoxy]acetyl]hydrazinyl]phenoxy]ethyl]-N-methylcarbamate
SMILESCN(CCOc1ccc(NNC(=O)COc2ccc(C(F)(F)F)cc2Cl)cc1Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C23H26Cl2F3N3O5/c1-22(2,3)36-21(33)31(4)9-10-34-18-8-6-15(12-17(18)25)29-30-20(32)13-35-19-7-5-14(11-16(19)24)23(26,27)28/h5-8,11-12,29H,9-10,13H2,1-4H3,(H,30,32)
InChIKeyPIJFBGCMTILTCO-UHFFFAOYSA-N
MW552.38 g/mol
LogP5.78
Rot. Bonds9

About tert-butyl N-[2-[2-chloro-4-[2-[2-[2-chloro-4-(trifluoromethyl)phenoxy]acetyl]hydrazinyl]phenoxy]ethyl]-N-methylcarbamate

tert-butyl N-[2-[2-chloro-4-[2-[2-[2-chloro-4-(trifluoromethyl)phenoxy]acetyl]hydrazinyl]phenoxy]ethyl]-N-methylcarbamate (PubChem CID 151460594) has the molecular formula C23H26Cl2F3N3O5 and a molecular weight of 552.38 g/mol. Its IUPAC name is tert-butyl N-[2-[2-chloro-4-[2-[2-[2-chloro-4-(trifluoromethyl)phenoxy]acetyl]hydrazinyl]phenoxy]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-chloro-4-[2-[2-[2-chloro-4-(trifluoromethyl)phenoxy]acetyl]hydrazinyl]phenoxy]ethyl]-N-methylcarbamate
PubChem CID151460594
Molecular FormulaC23H26Cl2F3N3O5
Molecular Weight552.38 g/mol
Exact Mass551.12
IUPAC Nametert-butyl N-[2-[2-chloro-4-[2-[2-[2-chloro-4-(trifluoromethyl)phenoxy]acetyl]hydrazinyl]phenoxy]ethyl]-N-methylcarbamate
SMILESCN(CCOc1ccc(NNC(=O)COc2ccc(C(F)(F)F)cc2Cl)cc1Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C23H26Cl2F3N3O5/c1-22(2,3)36-21(33)31(4)9-10-34-18-8-6-15(12-17(18)25)29-30-20(32)13-35-19-7-5-14(11-16(19)24)23(26,27)28/h5-8,11-12,29H,9-10,13H2,1-4H3,(H,30,32)
InChIKeyPIJFBGCMTILTCO-UHFFFAOYSA-N
XLogP5.78
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.38
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[2-chloro-4-[2-[2-[2-chloro-4-(trifluoromethyl)phenoxy]acetyl]hydrazinyl]phenoxy]ethyl]-N-methylcarbamate 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

N-[3-amino-4-[2-(diethylamino)ethoxy]phenyl]-2-[2-chloro-4-(trifluoromethyl)phenoxy]acetamide
CID 59691580
2-(4-tert-butyl-2-chlorophenoxy)-N-[3-chloro-4-[2-(diethylamino)ethoxy]phenyl]acetamide
CID 10479701
tert-butyl N-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]-N-methylcarbamate
CID 67294198
N-[3-chloro-4-(2-piperidin-1-ylethoxy)phenyl]-2-[2-chloro-4-(trifluoromethyl)phenoxy]acetamide
CID 10390905
tert-butyl N-[2-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indol-4-yl]oxyethyl]-N-methylcarbamate
CID 59725986
tert-butyl N-[2-(4-bromo-2-formylphenoxy)ethyl]-N-methylcarbamate
CID 86627416
tert-butyl N-[2-(2,5-difluoro-4-formylphenoxy)ethyl]-N-methylcarbamate
CID 157021850
tert-butyl N-methyl-N-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]carbamate
CID 11718487
tert-butyl N-[2-(3,5-difluorophenoxy)ethyl]-N-methylcarbamate
CID 146282121
N-[3-chloro-4-[2-(diethylamino)ethoxy]phenyl]-2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-methylprop-2-enamide
CID 68876114
3-[2-chloro-4-(trifluoromethyl)phenoxy]propan-1-amine
CID 83409127
N'-(3-chloro-4-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]propanediamide
CID 108955403

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-chloro-4-[2-[2-[2-chloro-4-(trifluoromethyl)phenoxy]acetyl]hydrazinyl]phenoxy]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[2-chloro-4-[2-[2-[2-chloro-4-(trifluoromethyl)phenoxy]acetyl]hydrazinyl]phenoxy]ethyl]-N-methylcarbamate (CID 151460594) is tert-butyl N-[2-[2-chloro-4-[2-[2-[2-chloro-4-(trifluoromethyl)phenoxy]acetyl]hydrazinyl]phenoxy]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[2-chloro-4-[2-[2-[2-chloro-4-(trifluoromethyl)phenoxy]acetyl]hydrazinyl]phenoxy]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[2-chloro-4-[2-[2-[2-chloro-4-(trifluoromethyl)phenoxy]acetyl]hydrazinyl]phenoxy]ethyl]-N-methylcarbamate is CN(CCOc1ccc(NNC(=O)COc2ccc(C(F)(F)F)cc2Cl)cc1Cl)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[2-chloro-4-[2-[2-[2-chloro-4-(trifluoromethyl)phenoxy]acetyl]hydrazinyl]phenoxy]ethyl]-N-methylcarbamate?
The InChIKey is PIJFBGCMTILTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2F3N3O5/c1-22(2,3)36-21(33)31(4)9-10-34-18-8-6-15(12-17(18)25)29-30-20(32)13-35-19-7-5-14(11-16(19)24)23(26,27)28/h5-8,11-12,29H,9-10,13H2,1-4H3,(H,30,32).
What are the key properties of tert-butyl N-[2-[2-chloro-4-[2-[2-[2-chloro-4-(trifluoromethyl)phenoxy]acetyl]hydrazinyl]phenoxy]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[2-chloro-4-[2-[2-[2-chloro-4-(trifluoromethyl)phenoxy]acetyl]hydrazinyl]phenoxy]ethyl]-N-methylcarbamate has a molecular weight of 552.38 g/mol, XLogP of 5.78, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-chloro-4-[2-[2-[2-chloro-4-(trifluoromethyl)phenoxy]acetyl]hydrazinyl]phenoxy]ethyl]-N-methylcarbamate is sourced from PubChem (CID 151460594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).