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

C26H27ClFN3O5 — CID 90061532

IUPACN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-[2-(dimethylamino)ethoxy]-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(=O)c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)ccc1OCCN(C)C
InChIInChI=1S/C26H27ClFN3O5/c1-31(2)11-12-36-22-9-6-17(14-24(22)35-4)26(33)29-15-21(32)20-8-10-23(34-3)25(30-20)16-5-7-19(28)18(27)13-16/h5-10,13-14H,11-12,15H2,1-4H3,(H,29,33)
InChIKeyYUIUAWWIOLRMEV-UHFFFAOYSA-N
MW515.97 g/mol
LogP4.11
Rot. Bonds11

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

N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-[2-(dimethylamino)ethoxy]-3-methoxybenzamide (PubChem CID 90061532) has the molecular formula C26H27ClFN3O5 and a molecular weight of 515.97 g/mol. Its IUPAC name is N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-[2-(dimethylamino)ethoxy]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-[2-(dimethylamino)ethoxy]-3-methoxybenzamide
PubChem CID90061532
Molecular FormulaC26H27ClFN3O5
Molecular Weight515.97 g/mol
Exact Mass515.16
IUPAC NameN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-[2-(dimethylamino)ethoxy]-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(=O)c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)ccc1OCCN(C)C
InChIInChI=1S/C26H27ClFN3O5/c1-31(2)11-12-36-22-9-6-17(14-24(22)35-4)26(33)29-15-21(32)20-8-10-23(34-3)25(30-20)16-5-7-19(28)18(27)13-16/h5-10,13-14H,11-12,15H2,1-4H3,(H,29,33)
InChIKeyYUIUAWWIOLRMEV-UHFFFAOYSA-N
XLogP4.11
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.97
LogP ≤ 54.11
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)ethoxy]-3-methoxybenzamide?
The IUPAC name of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-[2-(dimethylamino)ethoxy]-3-methoxybenzamide (CID 90061532) is N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-[2-(dimethylamino)ethoxy]-3-methoxybenzamide.
What is the SMILES notation for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-[2-(dimethylamino)ethoxy]-3-methoxybenzamide?
The canonical SMILES for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-[2-(dimethylamino)ethoxy]-3-methoxybenzamide is COc1cc(C(=O)NCC(=O)c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)ccc1OCCN(C)C.
What is the InChIKey of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-[2-(dimethylamino)ethoxy]-3-methoxybenzamide?
The InChIKey is YUIUAWWIOLRMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN3O5/c1-31(2)11-12-36-22-9-6-17(14-24(22)35-4)26(33)29-15-21(32)20-8-10-23(34-3)25(30-20)16-5-7-19(28)18(27)13-16/h5-10,13-14H,11-12,15H2,1-4H3,(H,29,33).
What are the key properties of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-[2-(dimethylamino)ethoxy]-3-methoxybenzamide?
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-[2-(dimethylamino)ethoxy]-3-methoxybenzamide has a molecular weight of 515.97 g/mol, XLogP of 4.11, 11 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)ethoxy]-3-methoxybenzamide is sourced from PubChem (CID 90061532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).