N-[1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-oxopropan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide

C25H24ClFN2O6 — CID 90061597

IUPACN-[1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-oxopropan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NC(C)C(=O)c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)ccc1OCCO
InChIInChI=1S/C25H24ClFN2O6/c1-14(28-25(32)16-5-8-20(35-11-10-30)22(13-16)34-3)24(31)19-7-9-21(33-2)23(29-19)15-4-6-18(27)17(26)12-15/h4-9,12-14,30H,10-11H2,1-3H3,(H,28,32)
InChIKeyXZYRUUBBMUVHDE-UHFFFAOYSA-N
MW502.93 g/mol
LogP3.93
Rot. Bonds10

About N-[1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-oxopropan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide

N-[1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-oxopropan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide (PubChem CID 90061597) has the molecular formula C25H24ClFN2O6 and a molecular weight of 502.93 g/mol. Its IUPAC name is N-[1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-oxopropan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-oxopropan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
PubChem CID90061597
Molecular FormulaC25H24ClFN2O6
Molecular Weight502.93 g/mol
Exact Mass502.13
IUPAC NameN-[1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-oxopropan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NC(C)C(=O)c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)ccc1OCCO
InChIInChI=1S/C25H24ClFN2O6/c1-14(28-25(32)16-5-8-20(35-11-10-30)22(13-16)34-3)24(31)19-7-9-21(33-2)23(29-19)15-4-6-18(27)17(26)12-15/h4-9,12-14,30H,10-11H2,1-3H3,(H,28,32)
InChIKeyXZYRUUBBMUVHDE-UHFFFAOYSA-N
XLogP3.93
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.93
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-oxopropan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The IUPAC name of N-[1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-oxopropan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide (CID 90061597) is N-[1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-oxopropan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide.
What is the SMILES notation for N-[1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-oxopropan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The canonical SMILES for N-[1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-oxopropan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide is COc1cc(C(=O)NC(C)C(=O)c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)ccc1OCCO.
What is the InChIKey of N-[1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-oxopropan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The InChIKey is XZYRUUBBMUVHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN2O6/c1-14(28-25(32)16-5-8-20(35-11-10-30)22(13-16)34-3)24(31)19-7-9-21(33-2)23(29-19)15-4-6-18(27)17(26)12-15/h4-9,12-14,30H,10-11H2,1-3H3,(H,28,32).
What are the key properties of N-[1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-oxopropan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
N-[1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-oxopropan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide has a molecular weight of 502.93 g/mol, XLogP of 3.93, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-oxopropan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide is sourced from PubChem (CID 90061597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).