3-[(3-chloro-2-fluorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide

C24H22ClFN4O4 — CID 505228

IUPAC3-[(3-chloro-2-fluorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide
SMILESCOc1ccnc(C(=O)CC(=O)N(Cc2cccc(Cl)c2F)c2cccc(C(=O)N(C)C)c2)n1
InChIInChI=1S/C24H22ClFN4O4/c1-29(2)24(33)15-6-4-8-17(12-15)30(14-16-7-5-9-18(25)22(16)26)21(32)13-19(31)23-27-11-10-20(28-23)34-3/h4-12H,13-14H2,1-3H3
InChIKeyDTPHFZKIQCNQQQ-UHFFFAOYSA-N
MW484.92 g/mol
LogP3.79
Rot. Bonds8

About 3-[(3-chloro-2-fluorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide

3-[(3-chloro-2-fluorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide (PubChem CID 505228) has the molecular formula C24H22ClFN4O4 and a molecular weight of 484.92 g/mol. Its IUPAC name is 3-[(3-chloro-2-fluorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[(3-chloro-2-fluorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide
PubChem CID505228
Molecular FormulaC24H22ClFN4O4
Molecular Weight484.92 g/mol
Exact Mass484.13
IUPAC Name3-[(3-chloro-2-fluorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide
SMILESCOc1ccnc(C(=O)CC(=O)N(Cc2cccc(Cl)c2F)c2cccc(C(=O)N(C)C)c2)n1
InChIInChI=1S/C24H22ClFN4O4/c1-29(2)24(33)15-6-4-8-17(12-15)30(14-16-7-5-9-18(25)22(16)26)21(32)13-19(31)23-27-11-10-20(28-23)34-3/h4-12H,13-14H2,1-3H3
InChIKeyDTPHFZKIQCNQQQ-UHFFFAOYSA-N
XLogP3.79
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.92
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-2-fluorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 3-[(3-chloro-2-fluorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide (CID 505228) is 3-[(3-chloro-2-fluorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[(3-chloro-2-fluorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[(3-chloro-2-fluorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide is COc1ccnc(C(=O)CC(=O)N(Cc2cccc(Cl)c2F)c2cccc(C(=O)N(C)C)c2)n1.
What is the InChIKey of 3-[(3-chloro-2-fluorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide?
The InChIKey is DTPHFZKIQCNQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O4/c1-29(2)24(33)15-6-4-8-17(12-15)30(14-16-7-5-9-18(25)22(16)26)21(32)13-19(31)23-27-11-10-20(28-23)34-3/h4-12H,13-14H2,1-3H3.
What are the key properties of 3-[(3-chloro-2-fluorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide?
3-[(3-chloro-2-fluorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide has a molecular weight of 484.92 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-2-fluorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 505228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).