5-[2-(2,4-dichlorophenyl)ethoxy]-3-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzene-1,3-dicarboxamide

C27H28Cl2N4O3 — CID 10052619

IUPAC5-[2-(2,4-dichlorophenyl)ethoxy]-3-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzene-1,3-dicarboxamide
SMILESNC(=O)c1cc(OCCc2ccc(Cl)cc2Cl)cc(C(=O)NCC2CCN(c3ccncc3)CC2)c1
InChIInChI=1S/C27H28Cl2N4O3/c28-22-2-1-19(25(29)16-22)7-12-36-24-14-20(26(30)34)13-21(15-24)27(35)32-17-18-5-10-33(11-6-18)23-3-8-31-9-4-23/h1-4,8-9,13-16,18H,5-7,10-12,17H2,(H2,30,34)(H,32,35)
InChIKeyZKSQIMPBUMVRHT-UHFFFAOYSA-N
MW527.45 g/mol
LogP4.76
Rot. Bonds9

About 5-[2-(2,4-dichlorophenyl)ethoxy]-3-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzene-1,3-dicarboxamide

5-[2-(2,4-dichlorophenyl)ethoxy]-3-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzene-1,3-dicarboxamide (PubChem CID 10052619) has the molecular formula C27H28Cl2N4O3 and a molecular weight of 527.45 g/mol. Its IUPAC name is 5-[2-(2,4-dichlorophenyl)ethoxy]-3-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-[2-(2,4-dichlorophenyl)ethoxy]-3-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzene-1,3-dicarboxamide
PubChem CID10052619
Molecular FormulaC27H28Cl2N4O3
Molecular Weight527.45 g/mol
Exact Mass526.15
IUPAC Name5-[2-(2,4-dichlorophenyl)ethoxy]-3-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzene-1,3-dicarboxamide
SMILESNC(=O)c1cc(OCCc2ccc(Cl)cc2Cl)cc(C(=O)NCC2CCN(c3ccncc3)CC2)c1
InChIInChI=1S/C27H28Cl2N4O3/c28-22-2-1-19(25(29)16-22)7-12-36-24-14-20(26(30)34)13-21(15-24)27(35)32-17-18-5-10-33(11-6-18)23-3-8-31-9-4-23/h1-4,8-9,13-16,18H,5-7,10-12,17H2,(H2,30,34)(H,32,35)
InChIKeyZKSQIMPBUMVRHT-UHFFFAOYSA-N
XLogP4.76
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.45
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,4-dichlorophenyl)ethoxy]-3-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzene-1,3-dicarboxamide?
The IUPAC name of 5-[2-(2,4-dichlorophenyl)ethoxy]-3-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzene-1,3-dicarboxamide (CID 10052619) is 5-[2-(2,4-dichlorophenyl)ethoxy]-3-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 5-[2-(2,4-dichlorophenyl)ethoxy]-3-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 5-[2-(2,4-dichlorophenyl)ethoxy]-3-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzene-1,3-dicarboxamide is NC(=O)c1cc(OCCc2ccc(Cl)cc2Cl)cc(C(=O)NCC2CCN(c3ccncc3)CC2)c1.
What is the InChIKey of 5-[2-(2,4-dichlorophenyl)ethoxy]-3-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzene-1,3-dicarboxamide?
The InChIKey is ZKSQIMPBUMVRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N4O3/c28-22-2-1-19(25(29)16-22)7-12-36-24-14-20(26(30)34)13-21(15-24)27(35)32-17-18-5-10-33(11-6-18)23-3-8-31-9-4-23/h1-4,8-9,13-16,18H,5-7,10-12,17H2,(H2,30,34)(H,32,35).
What are the key properties of 5-[2-(2,4-dichlorophenyl)ethoxy]-3-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzene-1,3-dicarboxamide?
5-[2-(2,4-dichlorophenyl)ethoxy]-3-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzene-1,3-dicarboxamide has a molecular weight of 527.45 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,4-dichlorophenyl)ethoxy]-3-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 10052619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).