N-[5-(4-acetylphenyl)-6-methyl-3-pyridinyl]-5-tert-butyl-3-cyano-2-methoxybenzamide

C27H27N3O3 — CID 24936823

IUPACN-[5-(4-acetylphenyl)-6-methyl-3-pyridinyl]-5-tert-butyl-3-cyano-2-methoxybenzamide
SMILESCOc1c(C#N)cc(C(C)(C)C)cc1C(=O)Nc1cnc(C)c(-c2ccc(C(C)=O)cc2)c1
InChIInChI=1S/C27H27N3O3/c1-16-23(19-9-7-18(8-10-19)17(2)31)13-22(15-29-16)30-26(32)24-12-21(27(3,4)5)11-20(14-28)25(24)33-6/h7-13,15H,1-6H3,(H,30,32)
InChIKeyMUDPEPPDCQWANP-UHFFFAOYSA-N
MW441.53 g/mol
LogP5.69
Rot. Bonds5

About N-[5-(4-acetylphenyl)-6-methyl-3-pyridinyl]-5-tert-butyl-3-cyano-2-methoxybenzamide

N-[5-(4-acetylphenyl)-6-methyl-3-pyridinyl]-5-tert-butyl-3-cyano-2-methoxybenzamide (PubChem CID 24936823) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is N-[5-(4-acetylphenyl)-6-methyl-3-pyridinyl]-5-tert-butyl-3-cyano-2-methoxybenzamide.

Molecular Properties

Compound NameN-[5-(4-acetylphenyl)-6-methyl-3-pyridinyl]-5-tert-butyl-3-cyano-2-methoxybenzamide
PubChem CID24936823
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC NameN-[5-(4-acetylphenyl)-6-methyl-3-pyridinyl]-5-tert-butyl-3-cyano-2-methoxybenzamide
SMILESCOc1c(C#N)cc(C(C)(C)C)cc1C(=O)Nc1cnc(C)c(-c2ccc(C(C)=O)cc2)c1
InChIInChI=1S/C27H27N3O3/c1-16-23(19-9-7-18(8-10-19)17(2)31)13-22(15-29-16)30-26(32)24-12-21(27(3,4)5)11-20(14-28)25(24)33-6/h7-13,15H,1-6H3,(H,30,32)
InChIKeyMUDPEPPDCQWANP-UHFFFAOYSA-N
XLogP5.69
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-acetylphenyl)-6-methyl-3-pyridinyl]-5-tert-butyl-3-cyano-2-methoxybenzamide?
The IUPAC name of N-[5-(4-acetylphenyl)-6-methyl-3-pyridinyl]-5-tert-butyl-3-cyano-2-methoxybenzamide (CID 24936823) is N-[5-(4-acetylphenyl)-6-methyl-3-pyridinyl]-5-tert-butyl-3-cyano-2-methoxybenzamide.
What is the SMILES notation for N-[5-(4-acetylphenyl)-6-methyl-3-pyridinyl]-5-tert-butyl-3-cyano-2-methoxybenzamide?
The canonical SMILES for N-[5-(4-acetylphenyl)-6-methyl-3-pyridinyl]-5-tert-butyl-3-cyano-2-methoxybenzamide is COc1c(C#N)cc(C(C)(C)C)cc1C(=O)Nc1cnc(C)c(-c2ccc(C(C)=O)cc2)c1.
What is the InChIKey of N-[5-(4-acetylphenyl)-6-methyl-3-pyridinyl]-5-tert-butyl-3-cyano-2-methoxybenzamide?
The InChIKey is MUDPEPPDCQWANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-16-23(19-9-7-18(8-10-19)17(2)31)13-22(15-29-16)30-26(32)24-12-21(27(3,4)5)11-20(14-28)25(24)33-6/h7-13,15H,1-6H3,(H,30,32).
What are the key properties of N-[5-(4-acetylphenyl)-6-methyl-3-pyridinyl]-5-tert-butyl-3-cyano-2-methoxybenzamide?
N-[5-(4-acetylphenyl)-6-methyl-3-pyridinyl]-5-tert-butyl-3-cyano-2-methoxybenzamide has a molecular weight of 441.53 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-acetylphenyl)-6-methyl-3-pyridinyl]-5-tert-butyl-3-cyano-2-methoxybenzamide is sourced from PubChem (CID 24936823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).