tert-butyl N-[4-fluoro-3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]carbamate

C20H20F4N2O3 — CID 137353546

IUPACtert-butyl N-[4-fluoro-3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]carbamate
SMILESCc1ccc(C(=O)Nc2cc(NC(=O)OC(C)(C)C)ccc2F)cc1C(F)(F)F
InChIInChI=1S/C20H20F4N2O3/c1-11-5-6-12(9-14(11)20(22,23)24)17(27)26-16-10-13(7-8-15(16)21)25-18(28)29-19(2,3)4/h5-10H,1-4H3,(H,25,28)(H,26,27)
InChIKeyMSUBQGZKAFISNG-UHFFFAOYSA-N
MW412.38 g/mol
LogP5.75
Rot. Bonds3

About tert-butyl N-[4-fluoro-3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]carbamate

tert-butyl N-[4-fluoro-3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]carbamate (PubChem CID 137353546) has the molecular formula C20H20F4N2O3 and a molecular weight of 412.38 g/mol. Its IUPAC name is tert-butyl N-[4-fluoro-3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-fluoro-3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]carbamate
PubChem CID137353546
Molecular FormulaC20H20F4N2O3
Molecular Weight412.38 g/mol
Exact Mass412.14
IUPAC Nametert-butyl N-[4-fluoro-3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]carbamate
SMILESCc1ccc(C(=O)Nc2cc(NC(=O)OC(C)(C)C)ccc2F)cc1C(F)(F)F
InChIInChI=1S/C20H20F4N2O3/c1-11-5-6-12(9-14(11)20(22,23)24)17(27)26-16-10-13(7-8-15(16)21)25-18(28)29-19(2,3)4/h5-10H,1-4H3,(H,25,28)(H,26,27)
InChIKeyMSUBQGZKAFISNG-UHFFFAOYSA-N
XLogP5.75
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.38
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[4-fluoro-3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]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

tert-butyl N-[3-[[3,4-bis(trifluoromethyl)benzoyl]amino]-4-fluorophenyl]carbamate
CID 137353813
tert-butyl N-[4-fluoro-3-[(4-methylsulfanylbenzoyl)amino]phenyl]carbamate
CID 78865639
tert-butyl N-[3-[(4-ethoxy-3-methylbenzoyl)amino]-4-fluorophenyl]carbamate
CID 86938109
4-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide
CID 118641910
tert-butyl N-[4-fluoro-3-[[4-(methylsulfanylmethyl)benzoyl]amino]phenyl]carbamate
CID 86930596
tert-butyl N-[4-fluoro-3-[(3-methylsulfonylbenzoyl)amino]phenyl]carbamate
CID 137353839
tert-butyl N-[4-fluoro-3-[[4-(5-methylpyrazol-1-yl)benzoyl]amino]phenyl]carbamate
CID 166186575
tert-butyl N-[5-[(3-acetamidobenzoyl)amino]-2-fluorophenyl]carbamate
CID 55768268
tert-butyl N-[4-fluoro-3-(heptylamino)phenyl]carbamate
CID 107241007
tert-butyl N-[2-fluoro-5-(propylamino)phenyl]carbamate
CID 107240581
[4-fluoro-3-[(4-fluoro-3-methylbenzoyl)amino]phenyl]carbamic acid
CID 137353520
tert-butyl N-[4-fluoro-3-[(3-methylfuran-2-yl)methylamino]phenyl]carbamate
CID 107241015

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-fluoro-3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-fluoro-3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]carbamate (CID 137353546) is tert-butyl N-[4-fluoro-3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-fluoro-3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-fluoro-3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]carbamate is Cc1ccc(C(=O)Nc2cc(NC(=O)OC(C)(C)C)ccc2F)cc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[4-fluoro-3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]carbamate?
The InChIKey is MSUBQGZKAFISNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N2O3/c1-11-5-6-12(9-14(11)20(22,23)24)17(27)26-16-10-13(7-8-15(16)21)25-18(28)29-19(2,3)4/h5-10H,1-4H3,(H,25,28)(H,26,27).
What are the key properties of tert-butyl N-[4-fluoro-3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]carbamate?
tert-butyl N-[4-fluoro-3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]carbamate has a molecular weight of 412.38 g/mol, XLogP of 5.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-fluoro-3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]carbamate is sourced from PubChem (CID 137353546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).