N-[5-[benzoyl-(5-fluoromorpholin-3-yl)amino]-2-fluorophenyl]-5-chloro-2-nitrobenzamide

C24H19ClF2N4O5 — CID 174390626

IUPACN-[5-[benzoyl-(5-fluoromorpholin-3-yl)amino]-2-fluorophenyl]-5-chloro-2-nitrobenzamide
SMILESO=C(Nc1cc(N(C(=O)c2ccccc2)C2COCC(F)N2)ccc1F)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C24H19ClF2N4O5/c25-15-6-9-20(31(34)35)17(10-15)23(32)28-19-11-16(7-8-18(19)26)30(22-13-36-12-21(27)29-22)24(33)14-4-2-1-3-5-14/h1-11,21-22,29H,12-13H2,(H,28,32)
InChIKeyQJFNXSZKFNUIKE-UHFFFAOYSA-N
MW516.89 g/mol
LogP4.53
Rot. Bonds6

About N-[5-[benzoyl-(5-fluoromorpholin-3-yl)amino]-2-fluorophenyl]-5-chloro-2-nitrobenzamide

N-[5-[benzoyl-(5-fluoromorpholin-3-yl)amino]-2-fluorophenyl]-5-chloro-2-nitrobenzamide (PubChem CID 174390626) has the molecular formula C24H19ClF2N4O5 and a molecular weight of 516.89 g/mol. Its IUPAC name is N-[5-[benzoyl-(5-fluoromorpholin-3-yl)amino]-2-fluorophenyl]-5-chloro-2-nitrobenzamide.

Molecular Properties

Compound NameN-[5-[benzoyl-(5-fluoromorpholin-3-yl)amino]-2-fluorophenyl]-5-chloro-2-nitrobenzamide
PubChem CID174390626
Molecular FormulaC24H19ClF2N4O5
Molecular Weight516.89 g/mol
Exact Mass516.10
IUPAC NameN-[5-[benzoyl-(5-fluoromorpholin-3-yl)amino]-2-fluorophenyl]-5-chloro-2-nitrobenzamide
SMILESO=C(Nc1cc(N(C(=O)c2ccccc2)C2COCC(F)N2)ccc1F)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C24H19ClF2N4O5/c25-15-6-9-20(31(34)35)17(10-15)23(32)28-19-11-16(7-8-18(19)26)30(22-13-36-12-21(27)29-22)24(33)14-4-2-1-3-5-14/h1-11,21-22,29H,12-13H2,(H,28,32)
InChIKeyQJFNXSZKFNUIKE-UHFFFAOYSA-N
XLogP4.53
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.89
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[benzoyl-(5-fluoromorpholin-3-yl)amino]-2-fluorophenyl]-5-chloro-2-nitrobenzamide?
The IUPAC name of N-[5-[benzoyl-(5-fluoromorpholin-3-yl)amino]-2-fluorophenyl]-5-chloro-2-nitrobenzamide (CID 174390626) is N-[5-[benzoyl-(5-fluoromorpholin-3-yl)amino]-2-fluorophenyl]-5-chloro-2-nitrobenzamide.
What is the SMILES notation for N-[5-[benzoyl-(5-fluoromorpholin-3-yl)amino]-2-fluorophenyl]-5-chloro-2-nitrobenzamide?
The canonical SMILES for N-[5-[benzoyl-(5-fluoromorpholin-3-yl)amino]-2-fluorophenyl]-5-chloro-2-nitrobenzamide is O=C(Nc1cc(N(C(=O)c2ccccc2)C2COCC(F)N2)ccc1F)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of N-[5-[benzoyl-(5-fluoromorpholin-3-yl)amino]-2-fluorophenyl]-5-chloro-2-nitrobenzamide?
The InChIKey is QJFNXSZKFNUIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF2N4O5/c25-15-6-9-20(31(34)35)17(10-15)23(32)28-19-11-16(7-8-18(19)26)30(22-13-36-12-21(27)29-22)24(33)14-4-2-1-3-5-14/h1-11,21-22,29H,12-13H2,(H,28,32).
What are the key properties of N-[5-[benzoyl-(5-fluoromorpholin-3-yl)amino]-2-fluorophenyl]-5-chloro-2-nitrobenzamide?
N-[5-[benzoyl-(5-fluoromorpholin-3-yl)amino]-2-fluorophenyl]-5-chloro-2-nitrobenzamide has a molecular weight of 516.89 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[benzoyl-(5-fluoromorpholin-3-yl)amino]-2-fluorophenyl]-5-chloro-2-nitrobenzamide is sourced from PubChem (CID 174390626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).