3-(2-cyano-4-methylphenyl)-5-(4-hydroxypyrrolidin-3-yl)oxy-N-[(6-methyl-3-pyridinyl)methyl]benzamide;ethane

C28H32N4O3 — CID 143859792

IUPAC3-(2-cyano-4-methylphenyl)-5-(4-hydroxypyrrolidin-3-yl)oxy-N-[(6-methyl-3-pyridinyl)methyl]benzamide;ethane
SMILESCC.Cc1ccc(-c2cc(OC3CNCC3O)cc(C(=O)NCc3ccc(C)nc3)c2)c(C#N)c1
InChIInChI=1S/C26H26N4O3.C2H6/c1-16-3-6-23(21(7-16)11-27)19-8-20(10-22(9-19)33-25-15-28-14-24(25)31)26(32)30-13-18-5-4-17(2)29-12-18;1-2/h3-10,12,24-25,28,31H,13-15H2,1-2H3,(H,30,32);1-2H3
InChIKeyLXAVSUAILLMQNT-UHFFFAOYSA-N
MW472.59 g/mol
LogP3.90
Rot. Bonds6

About 3-(2-cyano-4-methylphenyl)-5-(4-hydroxypyrrolidin-3-yl)oxy-N-[(6-methyl-3-pyridinyl)methyl]benzamide;ethane

3-(2-cyano-4-methylphenyl)-5-(4-hydroxypyrrolidin-3-yl)oxy-N-[(6-methyl-3-pyridinyl)methyl]benzamide;ethane (PubChem CID 143859792) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is 3-(2-cyano-4-methylphenyl)-5-(4-hydroxypyrrolidin-3-yl)oxy-N-[(6-methyl-3-pyridinyl)methyl]benzamide;ethane.

Molecular Properties

Compound Name3-(2-cyano-4-methylphenyl)-5-(4-hydroxypyrrolidin-3-yl)oxy-N-[(6-methyl-3-pyridinyl)methyl]benzamide;ethane
PubChem CID143859792
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Name3-(2-cyano-4-methylphenyl)-5-(4-hydroxypyrrolidin-3-yl)oxy-N-[(6-methyl-3-pyridinyl)methyl]benzamide;ethane
SMILESCC.Cc1ccc(-c2cc(OC3CNCC3O)cc(C(=O)NCc3ccc(C)nc3)c2)c(C#N)c1
InChIInChI=1S/C26H26N4O3.C2H6/c1-16-3-6-23(21(7-16)11-27)19-8-20(10-22(9-19)33-25-15-28-14-24(25)31)26(32)30-13-18-5-4-17(2)29-12-18;1-2/h3-10,12,24-25,28,31H,13-15H2,1-2H3,(H,30,32);1-2H3
InChIKeyLXAVSUAILLMQNT-UHFFFAOYSA-N
XLogP3.90
TPSA107.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-cyano-4-methylphenyl)-5-(2-methoxyethoxy)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 58188268
3-(2-cyano-4-methylphenyl)-5-[dihydroxy(pyrrolidin-1-yl)-λ4-sulfanyl]-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 58188215
3-(4-hydroxyoxolan-3-yl)oxy-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 143859768
3-(2-cyano-4-methylphenyl)-N-[(2-methylpyrimidin-5-yl)methyl]-5-(1,3-thiazol-2-yloxy)benzamide
CID 58188127
3-(2-cyanophenyl)-5-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 45136905
3-(4-hydroxypyrrolidin-3-yl)oxy-5-(5-methyl-2-pyridinyl)-N-[(1S)-1-(6-methyl-3-pyridinyl)ethyl]benzamide
CID 118391476
3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 58187998
3-(2-cyanophenyl)-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-[2-(trifluoromethyl)phenyl]benzamide
CID 161025112
3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoic acid;3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;methyl 3-bromo-5-(1,2-dihydroxyethyl)benzoate;methyl 3-bromo-5-ethenylbenzoate;methyl 3-bromo-5-formylbenzoate;methyl 3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoate
CID 161236097
3-N,3-N-dimethyl-5-(4-methylphenyl)-1-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,3-dicarboxamide
CID 58188040
3-(2-hydroxyphenyl)-5-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 143959971
3-(3-hydroxypyrrolidine-1-carbonyl)-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 67053761

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyano-4-methylphenyl)-5-(4-hydroxypyrrolidin-3-yl)oxy-N-[(6-methyl-3-pyridinyl)methyl]benzamide;ethane?
The IUPAC name of 3-(2-cyano-4-methylphenyl)-5-(4-hydroxypyrrolidin-3-yl)oxy-N-[(6-methyl-3-pyridinyl)methyl]benzamide;ethane (CID 143859792) is 3-(2-cyano-4-methylphenyl)-5-(4-hydroxypyrrolidin-3-yl)oxy-N-[(6-methyl-3-pyridinyl)methyl]benzamide;ethane.
What is the SMILES notation for 3-(2-cyano-4-methylphenyl)-5-(4-hydroxypyrrolidin-3-yl)oxy-N-[(6-methyl-3-pyridinyl)methyl]benzamide;ethane?
The canonical SMILES for 3-(2-cyano-4-methylphenyl)-5-(4-hydroxypyrrolidin-3-yl)oxy-N-[(6-methyl-3-pyridinyl)methyl]benzamide;ethane is CC.Cc1ccc(-c2cc(OC3CNCC3O)cc(C(=O)NCc3ccc(C)nc3)c2)c(C#N)c1.
What is the InChIKey of 3-(2-cyano-4-methylphenyl)-5-(4-hydroxypyrrolidin-3-yl)oxy-N-[(6-methyl-3-pyridinyl)methyl]benzamide;ethane?
The InChIKey is LXAVSUAILLMQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3.C2H6/c1-16-3-6-23(21(7-16)11-27)19-8-20(10-22(9-19)33-25-15-28-14-24(25)31)26(32)30-13-18-5-4-17(2)29-12-18;1-2/h3-10,12,24-25,28,31H,13-15H2,1-2H3,(H,30,32);1-2H3.
What are the key properties of 3-(2-cyano-4-methylphenyl)-5-(4-hydroxypyrrolidin-3-yl)oxy-N-[(6-methyl-3-pyridinyl)methyl]benzamide;ethane?
3-(2-cyano-4-methylphenyl)-5-(4-hydroxypyrrolidin-3-yl)oxy-N-[(6-methyl-3-pyridinyl)methyl]benzamide;ethane has a molecular weight of 472.59 g/mol, XLogP of 3.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyano-4-methylphenyl)-5-(4-hydroxypyrrolidin-3-yl)oxy-N-[(6-methyl-3-pyridinyl)methyl]benzamide;ethane is sourced from PubChem (CID 143859792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).