N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxybenzamide

C26H25ClFN3O6 — CID 90061726

IUPACN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(=O)c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)ccc1OCC(=O)N(C)C
InChIInChI=1S/C26H25ClFN3O6/c1-31(2)24(33)14-37-21-9-6-16(12-23(21)36-4)26(34)29-13-20(32)19-8-10-22(35-3)25(30-19)15-5-7-18(28)17(27)11-15/h5-12H,13-14H2,1-4H3,(H,29,34)
InChIKeyRMNNSMRJIBWWRS-UHFFFAOYSA-N
MW529.95 g/mol
LogP3.64
Rot. Bonds10

About N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxybenzamide

N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxybenzamide (PubChem CID 90061726) has the molecular formula C26H25ClFN3O6 and a molecular weight of 529.95 g/mol. Its IUPAC name is N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxybenzamide
PubChem CID90061726
Molecular FormulaC26H25ClFN3O6
Molecular Weight529.95 g/mol
Exact Mass529.14
IUPAC NameN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(=O)c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)ccc1OCC(=O)N(C)C
InChIInChI=1S/C26H25ClFN3O6/c1-31(2)24(33)14-37-21-9-6-16(12-23(21)36-4)26(34)29-13-20(32)19-8-10-22(35-3)25(30-19)15-5-7-18(28)17(27)11-15/h5-12H,13-14H2,1-4H3,(H,29,34)
InChIKeyRMNNSMRJIBWWRS-UHFFFAOYSA-N
XLogP3.64
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.95
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxybenzamide?
The IUPAC name of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxybenzamide (CID 90061726) is N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxybenzamide.
What is the SMILES notation for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxybenzamide?
The canonical SMILES for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxybenzamide is COc1cc(C(=O)NCC(=O)c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)ccc1OCC(=O)N(C)C.
What is the InChIKey of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxybenzamide?
The InChIKey is RMNNSMRJIBWWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN3O6/c1-31(2)24(33)14-37-21-9-6-16(12-23(21)36-4)26(34)29-13-20(32)19-8-10-22(35-3)25(30-19)15-5-7-18(28)17(27)11-15/h5-12H,13-14H2,1-4H3,(H,29,34).
What are the key properties of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxybenzamide?
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxybenzamide has a molecular weight of 529.95 g/mol, XLogP of 3.64, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxybenzamide is sourced from PubChem (CID 90061726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).