N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-(oxetan-3-yloxy)benzamide

C25H22ClFN2O6 — CID 90061646

IUPACN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-(oxetan-3-yloxy)benzamide
SMILESCOc1cc(C(=O)NCC(=O)c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)ccc1OC1COC1
InChIInChI=1S/C25H22ClFN2O6/c1-32-22-8-6-19(29-24(22)14-3-5-18(27)17(26)9-14)20(30)11-28-25(31)15-4-7-21(23(10-15)33-2)35-16-12-34-13-16/h3-10,16H,11-13H2,1-2H3,(H,28,31)
InChIKeyVLTFAAQAWHOYHJ-UHFFFAOYSA-N
MW500.91 g/mol
LogP3.95
Rot. Bonds9

About N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-(oxetan-3-yloxy)benzamide

N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-(oxetan-3-yloxy)benzamide (PubChem CID 90061646) has the molecular formula C25H22ClFN2O6 and a molecular weight of 500.91 g/mol. Its IUPAC name is N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-(oxetan-3-yloxy)benzamide.

Molecular Properties

Compound NameN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-(oxetan-3-yloxy)benzamide
PubChem CID90061646
Molecular FormulaC25H22ClFN2O6
Molecular Weight500.91 g/mol
Exact Mass500.12
IUPAC NameN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-(oxetan-3-yloxy)benzamide
SMILESCOc1cc(C(=O)NCC(=O)c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)ccc1OC1COC1
InChIInChI=1S/C25H22ClFN2O6/c1-32-22-8-6-19(29-24(22)14-3-5-18(27)17(26)9-14)20(30)11-28-25(31)15-4-7-21(23(10-15)33-2)35-16-12-34-13-16/h3-10,16H,11-13H2,1-2H3,(H,28,31)
InChIKeyVLTFAAQAWHOYHJ-UHFFFAOYSA-N
XLogP3.95
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.91
LogP ≤ 53.95
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]-3-methoxy-4-(oxetan-3-yloxy)benzamide?
The IUPAC name of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-(oxetan-3-yloxy)benzamide (CID 90061646) is N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-(oxetan-3-yloxy)benzamide.
What is the SMILES notation for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-(oxetan-3-yloxy)benzamide?
The canonical SMILES for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-(oxetan-3-yloxy)benzamide is COc1cc(C(=O)NCC(=O)c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)ccc1OC1COC1.
What is the InChIKey of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-(oxetan-3-yloxy)benzamide?
The InChIKey is VLTFAAQAWHOYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN2O6/c1-32-22-8-6-19(29-24(22)14-3-5-18(27)17(26)9-14)20(30)11-28-25(31)15-4-7-21(23(10-15)33-2)35-16-12-34-13-16/h3-10,16H,11-13H2,1-2H3,(H,28,31).
What are the key properties of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-(oxetan-3-yloxy)benzamide?
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-(oxetan-3-yloxy)benzamide has a molecular weight of 500.91 g/mol, XLogP of 3.95, 9 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]-3-methoxy-4-(oxetan-3-yloxy)benzamide is sourced from PubChem (CID 90061646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).