3-(2-cyano-4-methylphenyl)-5-(4-hydroxyoxolan-3-yl)oxy-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide

C27H27N3O4 — CID 58188042

IUPAC3-(2-cyano-4-methylphenyl)-5-(4-hydroxyoxolan-3-yl)oxy-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide
SMILESCc1ccc(-c2cc(OC3COCC3O)cc(C(=O)N[C@H](C)c3ccc(C)nc3)c2)c(C#N)c1
InChIInChI=1S/C27H27N3O4/c1-16-4-7-24(22(8-16)12-28)20-9-21(11-23(10-20)34-26-15-33-14-25(26)31)27(32)30-18(3)19-6-5-17(2)29-13-19/h4-11,13,18,25-26,31H,14-15H2,1-3H3,(H,30,32)/t18-,25?,26?/m1/s1
InChIKeyNQXZNFWECNNWHF-GTANCFNGSA-N
MW457.53 g/mol
LogP3.87
Rot. Bonds6

About 3-(2-cyano-4-methylphenyl)-5-(4-hydroxyoxolan-3-yl)oxy-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide

3-(2-cyano-4-methylphenyl)-5-(4-hydroxyoxolan-3-yl)oxy-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide (PubChem CID 58188042) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is 3-(2-cyano-4-methylphenyl)-5-(4-hydroxyoxolan-3-yl)oxy-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide.

Molecular Properties

Compound Name3-(2-cyano-4-methylphenyl)-5-(4-hydroxyoxolan-3-yl)oxy-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide
PubChem CID58188042
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name3-(2-cyano-4-methylphenyl)-5-(4-hydroxyoxolan-3-yl)oxy-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide
SMILESCc1ccc(-c2cc(OC3COCC3O)cc(C(=O)N[C@H](C)c3ccc(C)nc3)c2)c(C#N)c1
InChIInChI=1S/C27H27N3O4/c1-16-4-7-24(22(8-16)12-28)20-9-21(11-23(10-20)34-26-15-33-14-25(26)31)27(32)30-18(3)19-6-5-17(2)29-13-19/h4-11,13,18,25-26,31H,14-15H2,1-3H3,(H,30,32)/t18-,25?,26?/m1/s1
InChIKeyNQXZNFWECNNWHF-GTANCFNGSA-N
XLogP3.87
TPSA104.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyano-4-methylphenyl)-5-(4-hydroxyoxolan-3-yl)oxy-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide?
The IUPAC name of 3-(2-cyano-4-methylphenyl)-5-(4-hydroxyoxolan-3-yl)oxy-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide (CID 58188042) is 3-(2-cyano-4-methylphenyl)-5-(4-hydroxyoxolan-3-yl)oxy-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide.
What is the SMILES notation for 3-(2-cyano-4-methylphenyl)-5-(4-hydroxyoxolan-3-yl)oxy-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide?
The canonical SMILES for 3-(2-cyano-4-methylphenyl)-5-(4-hydroxyoxolan-3-yl)oxy-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide is Cc1ccc(-c2cc(OC3COCC3O)cc(C(=O)N[C@H](C)c3ccc(C)nc3)c2)c(C#N)c1.
What is the InChIKey of 3-(2-cyano-4-methylphenyl)-5-(4-hydroxyoxolan-3-yl)oxy-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide?
The InChIKey is NQXZNFWECNNWHF-GTANCFNGSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-16-4-7-24(22(8-16)12-28)20-9-21(11-23(10-20)34-26-15-33-14-25(26)31)27(32)30-18(3)19-6-5-17(2)29-13-19/h4-11,13,18,25-26,31H,14-15H2,1-3H3,(H,30,32)/t18-,25?,26?/m1/s1.
What are the key properties of 3-(2-cyano-4-methylphenyl)-5-(4-hydroxyoxolan-3-yl)oxy-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide?
3-(2-cyano-4-methylphenyl)-5-(4-hydroxyoxolan-3-yl)oxy-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide has a molecular weight of 457.53 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyano-4-methylphenyl)-5-(4-hydroxyoxolan-3-yl)oxy-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide is sourced from PubChem (CID 58188042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).