4-acetamidobenzoic acid;tert-butyl N-[2-[(4-acetamidobenzoyl)amino]-5-fluorophenyl]carbamate;tert-butyl N-(2-amino-5-fluorophenyl)carbamate

C40H46F2N6O9 — CID 162113875

IUPAC4-acetamidobenzoic acid;tert-butyl N-[2-[(4-acetamidobenzoyl)amino]-5-fluorophenyl]carbamate;tert-butyl N-(2-amino-5-fluorophenyl)carbamate
SMILESCC(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2NC(=O)OC(C)(C)C)cc1.CC(=O)Nc1ccc(C(=O)O)cc1.CC(C)(C)OC(=O)Nc1cc(F)ccc1N
InChIInChI=1S/C20H22FN3O4.C11H15FN2O2.C9H9NO3/c1-12(25)22-15-8-5-13(6-9-15)18(26)23-16-10-7-14(21)11-17(16)24-19(27)28-20(2,3)4;1-11(2,3)16-10(15)14-9-6-7(12)4-5-8(9)13;1-6(11)10-8-4-2-7(3-5-8)9(12)13/h5-11H,1-4H3,(H,22,25)(H,23,26)(H,24,27);4-6H,13H2,1-3H3,(H,14,15);2-5H,1H3,(H,10,11)(H,12,13)
InChIKeyZGMXBTVFKGOYIK-UHFFFAOYSA-N
MW792.84 g/mol
LogP8.48
Rot. Bonds7

About 4-acetamidobenzoic acid;tert-butyl N-[2-[(4-acetamidobenzoyl)amino]-5-fluorophenyl]carbamate;tert-butyl N-(2-amino-5-fluorophenyl)carbamate

4-acetamidobenzoic acid;tert-butyl N-[2-[(4-acetamidobenzoyl)amino]-5-fluorophenyl]carbamate;tert-butyl N-(2-amino-5-fluorophenyl)carbamate (PubChem CID 162113875) has the molecular formula C40H46F2N6O9 and a molecular weight of 792.84 g/mol. Its IUPAC name is 4-acetamidobenzoic acid;tert-butyl N-[2-[(4-acetamidobenzoyl)amino]-5-fluorophenyl]carbamate;tert-butyl N-(2-amino-5-fluorophenyl)carbamate.

Molecular Properties

Compound Name4-acetamidobenzoic acid;tert-butyl N-[2-[(4-acetamidobenzoyl)amino]-5-fluorophenyl]carbamate;tert-butyl N-(2-amino-5-fluorophenyl)carbamate
PubChem CID162113875
Molecular FormulaC40H46F2N6O9
Molecular Weight792.84 g/mol
Exact Mass792.33
IUPAC Name4-acetamidobenzoic acid;tert-butyl N-[2-[(4-acetamidobenzoyl)amino]-5-fluorophenyl]carbamate;tert-butyl N-(2-amino-5-fluorophenyl)carbamate
SMILESCC(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2NC(=O)OC(C)(C)C)cc1.CC(=O)Nc1ccc(C(=O)O)cc1.CC(C)(C)OC(=O)Nc1cc(F)ccc1N
InChIInChI=1S/C20H22FN3O4.C11H15FN2O2.C9H9NO3/c1-12(25)22-15-8-5-13(6-9-15)18(26)23-16-10-7-14(21)11-17(16)24-19(27)28-20(2,3)4;1-11(2,3)16-10(15)14-9-6-7(12)4-5-8(9)13;1-6(11)10-8-4-2-7(3-5-8)9(12)13/h5-11H,1-4H3,(H,22,25)(H,23,26)(H,24,27);4-6H,13H2,1-3H3,(H,14,15);2-5H,1H3,(H,10,11)(H,12,13)
InChIKeyZGMXBTVFKGOYIK-UHFFFAOYSA-N
XLogP8.48
TPSA227.28 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.84
LogP ≤ 58.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-acetamidobenzoic acid;tert-butyl N-[2-[(4-acetamidobenzoyl)amino]-5-fluorophenyl]carbamate;tert-butyl N-(2-amino-5-fluorophenyl)carbamate?
The IUPAC name of 4-acetamidobenzoic acid;tert-butyl N-[2-[(4-acetamidobenzoyl)amino]-5-fluorophenyl]carbamate;tert-butyl N-(2-amino-5-fluorophenyl)carbamate (CID 162113875) is 4-acetamidobenzoic acid;tert-butyl N-[2-[(4-acetamidobenzoyl)amino]-5-fluorophenyl]carbamate;tert-butyl N-(2-amino-5-fluorophenyl)carbamate.
What is the SMILES notation for 4-acetamidobenzoic acid;tert-butyl N-[2-[(4-acetamidobenzoyl)amino]-5-fluorophenyl]carbamate;tert-butyl N-(2-amino-5-fluorophenyl)carbamate?
The canonical SMILES for 4-acetamidobenzoic acid;tert-butyl N-[2-[(4-acetamidobenzoyl)amino]-5-fluorophenyl]carbamate;tert-butyl N-(2-amino-5-fluorophenyl)carbamate is CC(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2NC(=O)OC(C)(C)C)cc1.CC(=O)Nc1ccc(C(=O)O)cc1.CC(C)(C)OC(=O)Nc1cc(F)ccc1N.
What is the InChIKey of 4-acetamidobenzoic acid;tert-butyl N-[2-[(4-acetamidobenzoyl)amino]-5-fluorophenyl]carbamate;tert-butyl N-(2-amino-5-fluorophenyl)carbamate?
The InChIKey is ZGMXBTVFKGOYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O4.C11H15FN2O2.C9H9NO3/c1-12(25)22-15-8-5-13(6-9-15)18(26)23-16-10-7-14(21)11-17(16)24-19(27)28-20(2,3)4;1-11(2,3)16-10(15)14-9-6-7(12)4-5-8(9)13;1-6(11)10-8-4-2-7(3-5-8)9(12)13/h5-11H,1-4H3,(H,22,25)(H,23,26)(H,24,27);4-6H,13H2,1-3H3,(H,14,15);2-5H,1H3,(H,10,11)(H,12,13).
What are the key properties of 4-acetamidobenzoic acid;tert-butyl N-[2-[(4-acetamidobenzoyl)amino]-5-fluorophenyl]carbamate;tert-butyl N-(2-amino-5-fluorophenyl)carbamate?
4-acetamidobenzoic acid;tert-butyl N-[2-[(4-acetamidobenzoyl)amino]-5-fluorophenyl]carbamate;tert-butyl N-(2-amino-5-fluorophenyl)carbamate has a molecular weight of 792.84 g/mol, XLogP of 8.48, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamidobenzoic acid;tert-butyl N-[2-[(4-acetamidobenzoyl)amino]-5-fluorophenyl]carbamate;tert-butyl N-(2-amino-5-fluorophenyl)carbamate is sourced from PubChem (CID 162113875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).