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

C25H25ClFN3O3 — CID 90061774

IUPACN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(diethylamino)benzamide
SMILESCCN(CC)c1ccc(C(=O)NCC(=O)c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)cc1
InChIInChI=1S/C25H25ClFN3O3/c1-4-30(5-2)18-9-6-16(7-10-18)25(32)28-15-22(31)21-12-13-23(33-3)24(29-21)17-8-11-20(27)19(26)14-17/h6-14H,4-5,15H2,1-3H3,(H,28,32)
InChIKeyNVLYGMYZYMPVOH-UHFFFAOYSA-N
MW469.94 g/mol
LogP5.01
Rot. Bonds9

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

N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(diethylamino)benzamide (PubChem CID 90061774) has the molecular formula C25H25ClFN3O3 and a molecular weight of 469.94 g/mol. Its IUPAC name is N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(diethylamino)benzamide.

Molecular Properties

Compound NameN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(diethylamino)benzamide
PubChem CID90061774
Molecular FormulaC25H25ClFN3O3
Molecular Weight469.94 g/mol
Exact Mass469.16
IUPAC NameN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(diethylamino)benzamide
SMILESCCN(CC)c1ccc(C(=O)NCC(=O)c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)cc1
InChIInChI=1S/C25H25ClFN3O3/c1-4-30(5-2)18-9-6-16(7-10-18)25(32)28-15-22(31)21-12-13-23(33-3)24(29-21)17-8-11-20(27)19(26)14-17/h6-14H,4-5,15H2,1-3H3,(H,28,32)
InChIKeyNVLYGMYZYMPVOH-UHFFFAOYSA-N
XLogP5.01
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.94
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(diethylamino)benzamide?
The IUPAC name of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(diethylamino)benzamide (CID 90061774) is N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(diethylamino)benzamide.
What is the SMILES notation for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(diethylamino)benzamide?
The canonical SMILES for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(diethylamino)benzamide is CCN(CC)c1ccc(C(=O)NCC(=O)c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)cc1.
What is the InChIKey of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(diethylamino)benzamide?
The InChIKey is NVLYGMYZYMPVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN3O3/c1-4-30(5-2)18-9-6-16(7-10-18)25(32)28-15-22(31)21-12-13-23(33-3)24(29-21)17-8-11-20(27)19(26)14-17/h6-14H,4-5,15H2,1-3H3,(H,28,32).
What are the key properties of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(diethylamino)benzamide?
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(diethylamino)benzamide has a molecular weight of 469.94 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 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-(diethylamino)benzamide is sourced from PubChem (CID 90061774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).