ethyl N-[2-[4-(dimethylamino)phenyl]-4-[[4-(trifluoromethyl)anilino]methyl]phenyl]carbamate

C25H26F3N3O2 — CID 10434244

IUPACethyl N-[2-[4-(dimethylamino)phenyl]-4-[[4-(trifluoromethyl)anilino]methyl]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(CNc2ccc(C(F)(F)F)cc2)cc1-c1ccc(N(C)C)cc1
InChIInChI=1S/C25H26F3N3O2/c1-4-33-24(32)30-23-14-5-17(15-22(23)18-6-12-21(13-7-18)31(2)3)16-29-20-10-8-19(9-11-20)25(26,27)28/h5-15,29H,4,16H2,1-3H3,(H,30,32)
InChIKeyTYFOODIYYYOWKK-UHFFFAOYSA-N
MW457.50 g/mol
LogP6.62
Rot. Bonds7

About ethyl N-[2-[4-(dimethylamino)phenyl]-4-[[4-(trifluoromethyl)anilino]methyl]phenyl]carbamate

ethyl N-[2-[4-(dimethylamino)phenyl]-4-[[4-(trifluoromethyl)anilino]methyl]phenyl]carbamate (PubChem CID 10434244) has the molecular formula C25H26F3N3O2 and a molecular weight of 457.50 g/mol. Its IUPAC name is ethyl N-[2-[4-(dimethylamino)phenyl]-4-[[4-(trifluoromethyl)anilino]methyl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[4-(dimethylamino)phenyl]-4-[[4-(trifluoromethyl)anilino]methyl]phenyl]carbamate
PubChem CID10434244
Molecular FormulaC25H26F3N3O2
Molecular Weight457.50 g/mol
Exact Mass457.20
IUPAC Nameethyl N-[2-[4-(dimethylamino)phenyl]-4-[[4-(trifluoromethyl)anilino]methyl]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(CNc2ccc(C(F)(F)F)cc2)cc1-c1ccc(N(C)C)cc1
InChIInChI=1S/C25H26F3N3O2/c1-4-33-24(32)30-23-14-5-17(15-22(23)18-6-12-21(13-7-18)31(2)3)16-29-20-10-8-19(9-11-20)25(26,27)28/h5-15,29H,4,16H2,1-3H3,(H,30,32)
InChIKeyTYFOODIYYYOWKK-UHFFFAOYSA-N
XLogP6.62
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.50
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate
CID 10269475
ethyl N-[4-[(4-fluoroanilino)methyl]-2-methylphenyl]carbamate
CID 10266902
propyl N-[2,6-dimethyl-4-[[4-(trifluoromethyl)anilino]methyl]phenyl]carbamate
CID 11567077
ethyl 2-chloro-4-[[4-(trifluoromethyl)anilino]methyl]benzoate
CID 154290404
N-[2-fluoro-4-[[4-(trifluoromethyl)anilino]methyl]phenyl]butanamide
CID 10066693
ethyl N-[2-amino-4-[(4-propan-2-ylanilino)methyl]phenyl]carbamate
CID 10336571
ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;hydrochloride
CID 10020110
ethyl N-[4-(3-bromopropyl)-2-(4-chlorophenyl)phenyl]carbamate
CID 90741039
propyl N-[2-bromo-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]carbamate
CID 67267168
ethyl N-[2-amino-4-[(4-sulfanylphenyl)methylamino]phenyl]carbamate
CID 134493537
ethyl N-[2-amino-4-[(3-chloro-4-methylanilino)methyl]phenyl]carbamate
CID 10019763
2-N-[[4-(dimethylamino)phenyl]methyl]-4-(trifluoromethyl)benzene-1,2-diamine
CID 139917499

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[4-(dimethylamino)phenyl]-4-[[4-(trifluoromethyl)anilino]methyl]phenyl]carbamate?
The IUPAC name of ethyl N-[2-[4-(dimethylamino)phenyl]-4-[[4-(trifluoromethyl)anilino]methyl]phenyl]carbamate (CID 10434244) is ethyl N-[2-[4-(dimethylamino)phenyl]-4-[[4-(trifluoromethyl)anilino]methyl]phenyl]carbamate.
What is the SMILES notation for ethyl N-[2-[4-(dimethylamino)phenyl]-4-[[4-(trifluoromethyl)anilino]methyl]phenyl]carbamate?
The canonical SMILES for ethyl N-[2-[4-(dimethylamino)phenyl]-4-[[4-(trifluoromethyl)anilino]methyl]phenyl]carbamate is CCOC(=O)Nc1ccc(CNc2ccc(C(F)(F)F)cc2)cc1-c1ccc(N(C)C)cc1.
What is the InChIKey of ethyl N-[2-[4-(dimethylamino)phenyl]-4-[[4-(trifluoromethyl)anilino]methyl]phenyl]carbamate?
The InChIKey is TYFOODIYYYOWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O2/c1-4-33-24(32)30-23-14-5-17(15-22(23)18-6-12-21(13-7-18)31(2)3)16-29-20-10-8-19(9-11-20)25(26,27)28/h5-15,29H,4,16H2,1-3H3,(H,30,32).
What are the key properties of ethyl N-[2-[4-(dimethylamino)phenyl]-4-[[4-(trifluoromethyl)anilino]methyl]phenyl]carbamate?
ethyl N-[2-[4-(dimethylamino)phenyl]-4-[[4-(trifluoromethyl)anilino]methyl]phenyl]carbamate has a molecular weight of 457.50 g/mol, XLogP of 6.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[4-(dimethylamino)phenyl]-4-[[4-(trifluoromethyl)anilino]methyl]phenyl]carbamate is sourced from PubChem (CID 10434244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).