tert-butyl N-[4-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-fluorophenyl]carbamate

C22H24FN3O3 — CID 137353517

IUPACtert-butyl N-[4-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1F
InChIInChI=1S/C22H24FN3O3/c1-21(2,3)29-20(28)26-18-10-9-16(12-17(18)23)25-19(27)14-7-6-8-15(11-14)22(4,5)13-24/h6-12H,1-5H3,(H,25,27)(H,26,28)
InChIKeyKWMMXUYFVWZOMA-UHFFFAOYSA-N
MW397.45 g/mol
LogP5.23
Rot. Bonds4

About tert-butyl N-[4-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-fluorophenyl]carbamate

tert-butyl N-[4-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-fluorophenyl]carbamate (PubChem CID 137353517) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is tert-butyl N-[4-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-fluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-fluorophenyl]carbamate
PubChem CID137353517
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC Nametert-butyl N-[4-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1F
InChIInChI=1S/C22H24FN3O3/c1-21(2,3)29-20(28)26-18-10-9-16(12-17(18)23)25-19(27)14-7-6-8-15(11-14)22(4,5)13-24/h6-12H,1-5H3,(H,25,27)(H,26,28)
InChIKeyKWMMXUYFVWZOMA-UHFFFAOYSA-N
XLogP5.23
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.45
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[4-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-fluorophenyl]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-[5-[(3-acetamidobenzoyl)amino]-2-fluorophenyl]carbamate
CID 55768268
tert-butyl N-[2-fluoro-4-[[4-[[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-2,5-dimethylbenzoyl]amino]phenyl]carbamate
CID 166779946
N-(3-amino-2-fluorophenyl)-3-(2-cyanopropan-2-yl)benzamide
CID 137353668
tert-butyl N-[3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamate
CID 55804923
5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-(6-fluoro-3-pyridinyl)-2-methylbenzamide
CID 68847839
5-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-N-methylpyridine-3,5-dicarboxamide
CID 69443345
tert-butyl N-[4-fluoro-3-[(3-methylsulfonylbenzoyl)amino]phenyl]carbamate
CID 137353839
N-[3-(4-aminophenoxy)-4-methylphenyl]-3-(2-cyanopropan-2-yl)benzamide
CID 67313669
tert-butyl N-[2-fluoro-5-[[3-[methoxy(methyl)sulfamoyl]benzoyl]amino]phenyl]carbamate
CID 55969313
N-[3-fluoro-4-(trifluoromethylsulfonylamino)phenyl]-3-(trifluoromethyl)benzamide
CID 155550237
[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]carbamic acid
CID 18416506
tert-butyl N-[2-fluoro-5-[[3-(1,3-thiazol-4-ylmethoxy)benzoyl]amino]phenyl]carbamate
CID 55768238

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-fluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-fluorophenyl]carbamate (CID 137353517) is tert-butyl N-[4-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-fluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-fluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-fluorophenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1F.
What is the InChIKey of tert-butyl N-[4-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-fluorophenyl]carbamate?
The InChIKey is KWMMXUYFVWZOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3/c1-21(2,3)29-20(28)26-18-10-9-16(12-17(18)23)25-19(27)14-7-6-8-15(11-14)22(4,5)13-24/h6-12H,1-5H3,(H,25,27)(H,26,28).
What are the key properties of tert-butyl N-[4-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-fluorophenyl]carbamate?
tert-butyl N-[4-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-fluorophenyl]carbamate has a molecular weight of 397.45 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-fluorophenyl]carbamate is sourced from PubChem (CID 137353517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).