5-chloro-N-(4-ethynylphenyl)-2-[(2-fluoro-4-isocyanobenzoyl)amino]-3-methoxybenzamide

C24H15ClFN3O3 — CID 59020977

IUPAC5-chloro-N-(4-ethynylphenyl)-2-[(2-fluoro-4-isocyanobenzoyl)amino]-3-methoxybenzamide
SMILES[C-]#[N+]c1ccc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(C#C)cc2)c(F)c1
InChIInChI=1S/C24H15ClFN3O3/c1-4-14-5-7-16(8-6-14)28-24(31)19-11-15(25)12-21(32-3)22(19)29-23(30)18-10-9-17(27-2)13-20(18)26/h1,5-13H,3H3,(H,28,31)(H,29,30)
InChIKeyMNTMQJUDPZJRJB-UHFFFAOYSA-N
MW447.85 g/mol
LogP5.52
Rot. Bonds5

About 5-chloro-N-(4-ethynylphenyl)-2-[(2-fluoro-4-isocyanobenzoyl)amino]-3-methoxybenzamide

5-chloro-N-(4-ethynylphenyl)-2-[(2-fluoro-4-isocyanobenzoyl)amino]-3-methoxybenzamide (PubChem CID 59020977) has the molecular formula C24H15ClFN3O3 and a molecular weight of 447.85 g/mol. Its IUPAC name is 5-chloro-N-(4-ethynylphenyl)-2-[(2-fluoro-4-isocyanobenzoyl)amino]-3-methoxybenzamide.

Molecular Properties

Compound Name5-chloro-N-(4-ethynylphenyl)-2-[(2-fluoro-4-isocyanobenzoyl)amino]-3-methoxybenzamide
PubChem CID59020977
Molecular FormulaC24H15ClFN3O3
Molecular Weight447.85 g/mol
Exact Mass447.08
IUPAC Name5-chloro-N-(4-ethynylphenyl)-2-[(2-fluoro-4-isocyanobenzoyl)amino]-3-methoxybenzamide
SMILES[C-]#[N+]c1ccc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(C#C)cc2)c(F)c1
InChIInChI=1S/C24H15ClFN3O3/c1-4-14-5-7-16(8-6-14)28-24(31)19-11-15(25)12-21(32-3)22(19)29-23(30)18-10-9-17(27-2)13-20(18)26/h1,5-13H,3H3,(H,28,31)(H,29,30)
InChIKeyMNTMQJUDPZJRJB-UHFFFAOYSA-N
XLogP5.52
TPSA71.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.85
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-[[4-[N-[2-(dimethylamino)ethyl]-N-methylcarbamimidoyl]-2-fluorobenzoyl]amino]-N-(4-ethynylphenyl)-3-methoxybenzamide
CID 59020824
[1-[[4-[[4-chloro-2-[(4-ethynylphenyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorophenyl]iminomethyl]piperidin-4-yl] hydrogen carbonate
CID 87851432
5-chloro-N-(5-ethynyl-2-pyridinyl)-2-[(4-isocyanobenzoyl)amino]-3-methoxybenzamide
CID 59020945
ethyl 1-[[4-[[4-chloro-2-[(4-ethynylphenyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorophenyl]iminomethyl]piperidine-4-carboxylate
CID 87850706
2-amino-N-(4-bromophenyl)-5-chloro-3-methoxybenzamide;2-amino-N-(4-bromophenyl)-3-methoxybenzamide;2-amino-5-chloro-3-methoxy-N-[4-(2-trimethylsilylethynyl)phenyl]benzamide;4-bromoaniline;N-(4-bromophenyl)-3-methoxy-2-nitrobenzamide;5-chloro-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-N-(4-ethynylphenyl)-3-methoxybenzamide;5-chloro-N-(4-ethynylphenyl)-2-[(2-fluoro-4-isocyanobenzoyl)amino]-3-methoxybenzamide;5-chloro-2-[(2-fluoro-4-isocyanobenzoyl)amino]-3-methoxy-N-[4-(2-trimethylsilylethynyl)phenyl]benzamide;3-methoxy-2-nitrobenzoic acid
CID 162012224
5-chloro-N-(4-ethynylphenyl)-3-methoxy-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 59020874
5-chloro-N-(4-chlorophenyl)-2-formamido-3-methoxybenzamide
CID 142083337
1-[4-[[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorobenzenecarboximidoyl]piperidine-4-carboxamide
CID 59020883
5-chloro-N-(3,4-difluorophenyl)-2-methoxybenzamide
CID 842280
ethyl 1-[4-[[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorobenzenecarboximidoyl]piperidine-4-carboxylate
CID 59020919
4-chloro-N-(4-iodophenyl)-2-methoxybenzamide
CID 47421842
2-[[4-(N-ethyl-N-methylcarbamimidoyl)benzoyl]amino]-5-ethynyl-N-(4-ethynylphenyl)-3-methoxybenzamide
CID 59020941

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(4-ethynylphenyl)-2-[(2-fluoro-4-isocyanobenzoyl)amino]-3-methoxybenzamide?
The IUPAC name of 5-chloro-N-(4-ethynylphenyl)-2-[(2-fluoro-4-isocyanobenzoyl)amino]-3-methoxybenzamide (CID 59020977) is 5-chloro-N-(4-ethynylphenyl)-2-[(2-fluoro-4-isocyanobenzoyl)amino]-3-methoxybenzamide.
What is the SMILES notation for 5-chloro-N-(4-ethynylphenyl)-2-[(2-fluoro-4-isocyanobenzoyl)amino]-3-methoxybenzamide?
The canonical SMILES for 5-chloro-N-(4-ethynylphenyl)-2-[(2-fluoro-4-isocyanobenzoyl)amino]-3-methoxybenzamide is [C-]#[N+]c1ccc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(C#C)cc2)c(F)c1.
What is the InChIKey of 5-chloro-N-(4-ethynylphenyl)-2-[(2-fluoro-4-isocyanobenzoyl)amino]-3-methoxybenzamide?
The InChIKey is MNTMQJUDPZJRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClFN3O3/c1-4-14-5-7-16(8-6-14)28-24(31)19-11-15(25)12-21(32-3)22(19)29-23(30)18-10-9-17(27-2)13-20(18)26/h1,5-13H,3H3,(H,28,31)(H,29,30).
What are the key properties of 5-chloro-N-(4-ethynylphenyl)-2-[(2-fluoro-4-isocyanobenzoyl)amino]-3-methoxybenzamide?
5-chloro-N-(4-ethynylphenyl)-2-[(2-fluoro-4-isocyanobenzoyl)amino]-3-methoxybenzamide has a molecular weight of 447.85 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(4-ethynylphenyl)-2-[(2-fluoro-4-isocyanobenzoyl)amino]-3-methoxybenzamide is sourced from PubChem (CID 59020977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).