tert-butyl N-[3-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-4-fluorophenyl]carbamate

C20H22ClFN2O4 — CID 78861114

IUPACtert-butyl N-[3-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-4-fluorophenyl]carbamate
SMILESCOc1ccc(Cl)cc1CC(=O)Nc1cc(NC(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C20H22ClFN2O4/c1-20(2,3)28-19(26)23-14-6-7-15(22)16(11-14)24-18(25)10-12-9-13(21)5-8-17(12)27-4/h5-9,11H,10H2,1-4H3,(H,23,26)(H,24,25)
InChIKeyJGLFPEUGJSNSTQ-UHFFFAOYSA-N
MW408.86 g/mol
LogP5.02
Rot. Bonds5

About tert-butyl N-[3-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-4-fluorophenyl]carbamate

tert-butyl N-[3-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-4-fluorophenyl]carbamate (PubChem CID 78861114) has the molecular formula C20H22ClFN2O4 and a molecular weight of 408.86 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-4-fluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-4-fluorophenyl]carbamate
PubChem CID78861114
Molecular FormulaC20H22ClFN2O4
Molecular Weight408.86 g/mol
Exact Mass408.13
IUPAC Nametert-butyl N-[3-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-4-fluorophenyl]carbamate
SMILESCOc1ccc(Cl)cc1CC(=O)Nc1cc(NC(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C20H22ClFN2O4/c1-20(2,3)28-19(26)23-14-6-7-15(22)16(11-14)24-18(25)10-12-9-13(21)5-8-17(12)27-4/h5-9,11H,10H2,1-4H3,(H,23,26)(H,24,25)
InChIKeyJGLFPEUGJSNSTQ-UHFFFAOYSA-N
XLogP5.02
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.86
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(3-fluoro-4-methoxyphenyl)carbamate
CID 65143046
2-(5-chloro-2-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 15907736
tert-butyl N-[5-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-2-methoxyphenyl]carbamate
CID 55655005
tert-butyl N-[5-[[2-(2,6-dichlorophenyl)acetyl]amino]-2-methoxyphenyl]carbamate
CID 55654801
tert-butyl N-[2-fluoro-5-(prop-2-ynylamino)phenyl]carbamate
CID 107240618
tert-butyl N-[4-[2-[(3-fluoro-4-methoxyphenyl)methylamino]-2-oxoethyl]phenyl]carbamate
CID 78865056
2-(5-chloro-2-methoxyphenyl)-N-(2,4-dimethoxyphenyl)acetamide
CID 17423898
tert-butyl N-[4-fluoro-3-(pyridin-4-ylmethylamino)phenyl]carbamate
CID 107240932
tert-butyl N-[4-fluoro-3-(heptylamino)phenyl]carbamate
CID 107241007
tert-butyl N-[5-[(2-cyanoacetyl)amino]-2-fluorophenyl]carbamate
CID 168521828
tert-butyl N-[2-fluoro-5-(propylamino)phenyl]carbamate
CID 107240581
tert-butyl N-[3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-fluorophenyl]carbamate
CID 107442927

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-4-fluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-4-fluorophenyl]carbamate (CID 78861114) is tert-butyl N-[3-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-4-fluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-4-fluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-4-fluorophenyl]carbamate is COc1ccc(Cl)cc1CC(=O)Nc1cc(NC(=O)OC(C)(C)C)ccc1F.
What is the InChIKey of tert-butyl N-[3-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-4-fluorophenyl]carbamate?
The InChIKey is JGLFPEUGJSNSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2O4/c1-20(2,3)28-19(26)23-14-6-7-15(22)16(11-14)24-18(25)10-12-9-13(21)5-8-17(12)27-4/h5-9,11H,10H2,1-4H3,(H,23,26)(H,24,25).
What are the key properties of tert-butyl N-[3-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-4-fluorophenyl]carbamate?
tert-butyl N-[3-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-4-fluorophenyl]carbamate has a molecular weight of 408.86 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-4-fluorophenyl]carbamate is sourced from PubChem (CID 78861114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).