ethyl N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[5-(methyliminomethyl)-2-pyridinyl]-2-phenylethyl]carbamate

C25H23F4N3O2 — CID 143472974

IUPACethyl N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[5-(methyliminomethyl)-2-pyridinyl]-2-phenylethyl]carbamate
SMILESCCOC(=O)NC(Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(/C=N/C)cn1
InChIInChI=1S/C25H23F4N3O2/c1-3-34-23(33)32-24(14-17-7-5-4-6-8-17,22-10-9-18(15-30-2)16-31-22)19-11-20(25(27,28)29)13-21(26)12-19/h4-13,15-16H,3,14H2,1-2H3,(H,32,33)/b30-15+
InChIKeyQJXXLDHTGJHNKG-FJEPWZHXSA-N
MW473.47 g/mol
LogP5.52
Rot. Bonds7

About ethyl N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[5-(methyliminomethyl)-2-pyridinyl]-2-phenylethyl]carbamate

ethyl N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[5-(methyliminomethyl)-2-pyridinyl]-2-phenylethyl]carbamate (PubChem CID 143472974) has the molecular formula C25H23F4N3O2 and a molecular weight of 473.47 g/mol. Its IUPAC name is ethyl N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[5-(methyliminomethyl)-2-pyridinyl]-2-phenylethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[5-(methyliminomethyl)-2-pyridinyl]-2-phenylethyl]carbamate
PubChem CID143472974
Molecular FormulaC25H23F4N3O2
Molecular Weight473.47 g/mol
Exact Mass473.17
IUPAC Nameethyl N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[5-(methyliminomethyl)-2-pyridinyl]-2-phenylethyl]carbamate
SMILESCCOC(=O)NC(Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(/C=N/C)cn1
InChIInChI=1S/C25H23F4N3O2/c1-3-34-23(33)32-24(14-17-7-5-4-6-8-17,22-10-9-18(15-30-2)16-31-22)19-11-20(25(27,28)29)13-21(26)12-19/h4-13,15-16H,3,14H2,1-2H3,(H,32,33)/b30-15+
InChIKeyQJXXLDHTGJHNKG-FJEPWZHXSA-N
XLogP5.52
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.47
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[5-(methyliminomethyl)-2-pyridinyl]-2-phenylethyl]carbamate 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

1,1,1,3,3,3-hexafluoropropan-2-yl N-methyl-N-[(3-pyridin-4-ylphenyl)methyl]carbamate
CID 71656525
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-methyl-4-pyridinyl)phenyl]acetamide
CID 42640092
1-Cyclopentyl-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 58920275
1-cyclopentyl-3-[(1S)-1-(5-fluoropyridin-2-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea
CID 58920313
1-Cyclopentyl-3-[1-(5-fluoropyridin-2-yl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 58920867
ethyl N-[2-amino-3-fluoro-4-[[6-(trifluoromethyl)pyridin-3-yl]methylamino]phenyl]carbamate
CID 146202071
ethyl N-[2-amino-3-fluoro-4-[[5-(trifluoromethyl)pyridin-2-yl]methylamino]phenyl]carbamate
CID 146202088
Ethyl 4-(4-pyridinylmethyl)phenylcarbamate
CID 1508484
tert-butyl N-[4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate
CID 46854610
tert-butyl N-[2-fluoro-4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate
CID 46854611
[(2R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-1,1,1-trifluoropropan-2-yl] acetate
CID 127053011
(2R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3,3,3-trifluoro-2-methoxypropan-1-amine
CID 127053012

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[5-(methyliminomethyl)-2-pyridinyl]-2-phenylethyl]carbamate?
The IUPAC name of ethyl N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[5-(methyliminomethyl)-2-pyridinyl]-2-phenylethyl]carbamate (CID 143472974) is ethyl N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[5-(methyliminomethyl)-2-pyridinyl]-2-phenylethyl]carbamate.
What is the SMILES notation for ethyl N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[5-(methyliminomethyl)-2-pyridinyl]-2-phenylethyl]carbamate?
The canonical SMILES for ethyl N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[5-(methyliminomethyl)-2-pyridinyl]-2-phenylethyl]carbamate is CCOC(=O)NC(Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(/C=N/C)cn1.
What is the InChIKey of ethyl N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[5-(methyliminomethyl)-2-pyridinyl]-2-phenylethyl]carbamate?
The InChIKey is QJXXLDHTGJHNKG-FJEPWZHXSA-N. The full InChI is InChI=1S/C25H23F4N3O2/c1-3-34-23(33)32-24(14-17-7-5-4-6-8-17,22-10-9-18(15-30-2)16-31-22)19-11-20(25(27,28)29)13-21(26)12-19/h4-13,15-16H,3,14H2,1-2H3,(H,32,33)/b30-15+.
What are the key properties of ethyl N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[5-(methyliminomethyl)-2-pyridinyl]-2-phenylethyl]carbamate?
ethyl N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[5-(methyliminomethyl)-2-pyridinyl]-2-phenylethyl]carbamate has a molecular weight of 473.47 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[5-(methyliminomethyl)-2-pyridinyl]-2-phenylethyl]carbamate is sourced from PubChem (CID 143472974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).