tert-butyl N-[[4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]benzoyl]amino]carbamate

C23H26FN3O4 — CID 69316615

IUPACtert-butyl N-[[4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]benzoyl]amino]carbamate
SMILESCc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H26FN3O4/c1-13-18(11-16(12-19(13)24)20(28)25-17-9-10-17)14-5-7-15(8-6-14)21(29)26-27-22(30)31-23(2,3)4/h5-8,11-12,17H,9-10H2,1-4H3,(H,25,28)(H,26,29)(H,27,30)
InChIKeyIFYTZIOLHLHTEH-UHFFFAOYSA-N
MW427.48 g/mol
LogP3.86
Rot. Bonds4

About tert-butyl N-[[4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]benzoyl]amino]carbamate

tert-butyl N-[[4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]benzoyl]amino]carbamate (PubChem CID 69316615) has the molecular formula C23H26FN3O4 and a molecular weight of 427.48 g/mol. Its IUPAC name is tert-butyl N-[[4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]benzoyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]benzoyl]amino]carbamate
PubChem CID69316615
Molecular FormulaC23H26FN3O4
Molecular Weight427.48 g/mol
Exact Mass427.19
IUPAC Nametert-butyl N-[[4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]benzoyl]amino]carbamate
SMILESCc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H26FN3O4/c1-13-18(11-16(12-19(13)24)20(28)25-17-9-10-17)14-5-7-15(8-6-14)21(29)26-27-22(30)31-23(2,3)4/h5-8,11-12,17H,9-10H2,1-4H3,(H,25,28)(H,26,29)(H,27,30)
InChIKeyIFYTZIOLHLHTEH-UHFFFAOYSA-N
XLogP3.86
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(cyclohexylmethylamino)-3-fluorophenyl]-N-cyclopropyl-5-fluoro-4-methylbenzamide
CID 135283616
N-cyclopentyl-4-(3-fluoro-5-formyl-2-methylphenyl)benzamide
CID 135294028
3-[2-(tert-butylamino)-1,3-benzothiazol-6-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide
CID 135283530
N-cyclopropyl-3-fluoro-5-[4-[[5-[2-[[3-fluoro-4-methyl-5-[4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]phenyl]benzoyl]amino]cyclopropyl]-2,4-dimethyl-3-oxopentan-2-yl]carbamoyl]phenyl]-4-methylbenzamide
CID 135294016
tert-butyl 4-[[6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxoisoquinolin-4-yl]methyl]-3-methylpiperazine-1-carboxylate
CID 67391570
N-cyclopropyl-3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxyphenyl]-5-fluoro-4-methylbenzamide;molecular hydrogen
CID 145282453
6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-(2-methylbutan-2-yl)-1-oxidopyridin-1-ium-3-carboxamide
CID 11689842
3-bromo-N-cyclopropyl-5-fluoro-4-methylbenzamide;3-fluoro-4-methylbenzoic acid
CID 161026057
N-cyclopropyl-3-fluoro-4-methyl-5-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]benzamide
CID 25060880
tert-butyl N-[[4-(trifluoromethyl)benzoyl]amino]carbamate
CID 11449558
N-cyclopropyl-3-[4-(2-hydroxy-2-methylpropanoyl)phenyl]-4-methylbenzamide
CID 156904443
N-cyclopropyl-3-(3-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-5-fluoro-4-methylbenzamide
CID 25060357

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]benzoyl]amino]carbamate?
The IUPAC name of tert-butyl N-[[4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]benzoyl]amino]carbamate (CID 69316615) is tert-butyl N-[[4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]benzoyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]benzoyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]benzoyl]amino]carbamate is Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[[4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]benzoyl]amino]carbamate?
The InChIKey is IFYTZIOLHLHTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O4/c1-13-18(11-16(12-19(13)24)20(28)25-17-9-10-17)14-5-7-15(8-6-14)21(29)26-27-22(30)31-23(2,3)4/h5-8,11-12,17H,9-10H2,1-4H3,(H,25,28)(H,26,29)(H,27,30).
What are the key properties of tert-butyl N-[[4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]benzoyl]amino]carbamate?
tert-butyl N-[[4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]benzoyl]amino]carbamate has a molecular weight of 427.48 g/mol, XLogP of 3.86, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]benzoyl]amino]carbamate is sourced from PubChem (CID 69316615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).