N-[2-(3-fluoroanilino)-2-oxoethyl]-2-(4-methoxyphenyl)-N-methylquinoline-4-carboxamide

C26H22FN3O3 — CID 24686552

IUPACN-[2-(3-fluoroanilino)-2-oxoethyl]-2-(4-methoxyphenyl)-N-methylquinoline-4-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)N(C)CC(=O)Nc3cccc(F)c3)c3ccccc3n2)cc1
InChIInChI=1S/C26H22FN3O3/c1-30(16-25(31)28-19-7-5-6-18(27)14-19)26(32)22-15-24(17-10-12-20(33-2)13-11-17)29-23-9-4-3-8-21(22)23/h3-15H,16H2,1-2H3,(H,28,31)
InChIKeyTVFHJRPNWQLFCA-UHFFFAOYSA-N
MW443.48 g/mol
LogP4.76
Rot. Bonds6

About N-[2-(3-fluoroanilino)-2-oxoethyl]-2-(4-methoxyphenyl)-N-methylquinoline-4-carboxamide

N-[2-(3-fluoroanilino)-2-oxoethyl]-2-(4-methoxyphenyl)-N-methylquinoline-4-carboxamide (PubChem CID 24686552) has the molecular formula C26H22FN3O3 and a molecular weight of 443.48 g/mol. Its IUPAC name is N-[2-(3-fluoroanilino)-2-oxoethyl]-2-(4-methoxyphenyl)-N-methylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3-fluoroanilino)-2-oxoethyl]-2-(4-methoxyphenyl)-N-methylquinoline-4-carboxamide
PubChem CID24686552
Molecular FormulaC26H22FN3O3
Molecular Weight443.48 g/mol
Exact Mass443.16
IUPAC NameN-[2-(3-fluoroanilino)-2-oxoethyl]-2-(4-methoxyphenyl)-N-methylquinoline-4-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)N(C)CC(=O)Nc3cccc(F)c3)c3ccccc3n2)cc1
InChIInChI=1S/C26H22FN3O3/c1-30(16-25(31)28-19-7-5-6-18(27)14-19)26(32)22-15-24(17-10-12-20(33-2)13-11-17)29-23-9-4-3-8-21(22)23/h3-15H,16H2,1-2H3,(H,28,31)
InChIKeyTVFHJRPNWQLFCA-UHFFFAOYSA-N
XLogP4.76
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluoroanilino)-2-oxoethyl]-2-(4-methoxyphenyl)-N-methylquinoline-4-carboxamide?
The IUPAC name of N-[2-(3-fluoroanilino)-2-oxoethyl]-2-(4-methoxyphenyl)-N-methylquinoline-4-carboxamide (CID 24686552) is N-[2-(3-fluoroanilino)-2-oxoethyl]-2-(4-methoxyphenyl)-N-methylquinoline-4-carboxamide.
What is the SMILES notation for N-[2-(3-fluoroanilino)-2-oxoethyl]-2-(4-methoxyphenyl)-N-methylquinoline-4-carboxamide?
The canonical SMILES for N-[2-(3-fluoroanilino)-2-oxoethyl]-2-(4-methoxyphenyl)-N-methylquinoline-4-carboxamide is COc1ccc(-c2cc(C(=O)N(C)CC(=O)Nc3cccc(F)c3)c3ccccc3n2)cc1.
What is the InChIKey of N-[2-(3-fluoroanilino)-2-oxoethyl]-2-(4-methoxyphenyl)-N-methylquinoline-4-carboxamide?
The InChIKey is TVFHJRPNWQLFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O3/c1-30(16-25(31)28-19-7-5-6-18(27)14-19)26(32)22-15-24(17-10-12-20(33-2)13-11-17)29-23-9-4-3-8-21(22)23/h3-15H,16H2,1-2H3,(H,28,31).
What are the key properties of N-[2-(3-fluoroanilino)-2-oxoethyl]-2-(4-methoxyphenyl)-N-methylquinoline-4-carboxamide?
N-[2-(3-fluoroanilino)-2-oxoethyl]-2-(4-methoxyphenyl)-N-methylquinoline-4-carboxamide has a molecular weight of 443.48 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluoroanilino)-2-oxoethyl]-2-(4-methoxyphenyl)-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 24686552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).