4-cyano-3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide

C27H26Cl2N4O2 — CID 22052485

IUPAC4-cyano-3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
SMILESN#Cc1ccc(C(=O)NCC2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C27H26Cl2N4O2/c28-23-4-3-20(25(29)16-23)9-14-35-26-15-21(1-2-22(26)17-30)27(34)32-18-19-7-12-33(13-8-19)24-5-10-31-11-6-24/h1-6,10-11,15-16,19H,7-9,12-14,18H2,(H,32,34)
InChIKeyAZHZJSKJTQJFIZ-UHFFFAOYSA-N
MW509.44 g/mol
LogP5.53
Rot. Bonds8

About 4-cyano-3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide

4-cyano-3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide (PubChem CID 22052485) has the molecular formula C27H26Cl2N4O2 and a molecular weight of 509.44 g/mol. Its IUPAC name is 4-cyano-3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide.

Molecular Properties

Compound Name4-cyano-3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
PubChem CID22052485
Molecular FormulaC27H26Cl2N4O2
Molecular Weight509.44 g/mol
Exact Mass508.14
IUPAC Name4-cyano-3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
SMILESN#Cc1ccc(C(=O)NCC2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C27H26Cl2N4O2/c28-23-4-3-20(25(29)16-23)9-14-35-26-15-21(1-2-22(26)17-30)27(34)32-18-19-7-12-33(13-8-19)24-5-10-31-11-6-24/h1-6,10-11,15-16,19H,7-9,12-14,18H2,(H,32,34)
InChIKeyAZHZJSKJTQJFIZ-UHFFFAOYSA-N
XLogP5.53
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.44
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The IUPAC name of 4-cyano-3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide (CID 22052485) is 4-cyano-3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide.
What is the SMILES notation for 4-cyano-3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The canonical SMILES for 4-cyano-3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide is N#Cc1ccc(C(=O)NCC2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-cyano-3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The InChIKey is AZHZJSKJTQJFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N4O2/c28-23-4-3-20(25(29)16-23)9-14-35-26-15-21(1-2-22(26)17-30)27(34)32-18-19-7-12-33(13-8-19)24-5-10-31-11-6-24/h1-6,10-11,15-16,19H,7-9,12-14,18H2,(H,32,34).
What are the key properties of 4-cyano-3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
4-cyano-3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide has a molecular weight of 509.44 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide is sourced from PubChem (CID 22052485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).