3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide

C28H27N3O2 — CID 58188101

IUPAC3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide
SMILESCc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(C)nc3)cc(C(O)c3ccccn3)c2)cc1
InChIInChI=1S/C28H27N3O2/c1-18-7-10-21(11-8-18)23-14-24(27(32)26-6-4-5-13-29-26)16-25(15-23)28(33)31-20(3)22-12-9-19(2)30-17-22/h4-17,20,27,32H,1-3H3,(H,31,33)/t20-,27?/m1/s1
InChIKeyYICXNFWKFZFJMP-ACVCQEAVSA-N
MW437.54 g/mol
LogP5.33
Rot. Bonds6

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

3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide (PubChem CID 58188101) has the molecular formula C28H27N3O2 and a molecular weight of 437.54 g/mol. Its IUPAC name is 3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide.

Molecular Properties

Compound Name3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide
PubChem CID58188101
Molecular FormulaC28H27N3O2
Molecular Weight437.54 g/mol
Exact Mass437.21
IUPAC Name3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide
SMILESCc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(C)nc3)cc(C(O)c3ccccn3)c2)cc1
InChIInChI=1S/C28H27N3O2/c1-18-7-10-21(11-8-18)23-14-24(27(32)26-6-4-5-13-29-26)16-25(15-23)28(33)31-20(3)22-12-9-19(2)30-17-22/h4-17,20,27,32H,1-3H3,(H,31,33)/t20-,27?/m1/s1
InChIKeyYICXNFWKFZFJMP-ACVCQEAVSA-N
XLogP5.33
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide?
The IUPAC name of 3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide (CID 58188101) is 3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide.
What is the SMILES notation for 3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide?
The canonical SMILES for 3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide is Cc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(C)nc3)cc(C(O)c3ccccn3)c2)cc1.
What is the InChIKey of 3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide?
The InChIKey is YICXNFWKFZFJMP-ACVCQEAVSA-N. The full InChI is InChI=1S/C28H27N3O2/c1-18-7-10-21(11-8-18)23-14-24(27(32)26-6-4-5-13-29-26)16-25(15-23)28(33)31-20(3)22-12-9-19(2)30-17-22/h4-17,20,27,32H,1-3H3,(H,31,33)/t20-,27?/m1/s1.
What are the key properties of 3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide?
3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide has a molecular weight of 437.54 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide is sourced from PubChem (CID 58188101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).