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

C27H26Cl2F3N3O2 — CID 22052347

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

3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-4-(trifluoromethyl)benzamide (PubChem CID 22052347) has the molecular formula C27H26Cl2F3N3O2 and a molecular weight of 552.42 g/mol. Its IUPAC name is 3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-4-(trifluoromethyl)benzamide
• PubChem CID: 22052347
• Molecular Formula: C27H26Cl2F3N3O2
• Molecular Weight: 552.42 g/mol
• Exact Mass: 551.14
• IUPAC Name: 3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-4-(trifluoromethyl)benzamide
• SMILES: O=C(NCC1CCN(c2ccncc2)CC1)c1ccc(C(F)(F)F)c(OCCc2ccc(Cl)cc2Cl)c1
• InChI: InChI=1S/C27H26Cl2F3N3O2/c28-21-3-1-19(24(29)16-21)9-14-37-25-15-20(2-4-23(25)27(30,31)32)26(36)34-17-18-7-12-35(13-8-18)22-5-10-33-11-6-22/h1-6,10-11,15-16,18H,7-9,12-14,17H2,(H,34,36)
• InChIKey: IVCLCGPMDAQQDD-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.42
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-4-(trifluoromethyl)benzamide?

The IUPAC name of 3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-4-(trifluoromethyl)benzamide (CID 22052347) is 3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-4-(trifluoromethyl)benzamide.

What is the SMILES notation for 3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-4-(trifluoromethyl)benzamide?

The canonical SMILES for 3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-4-(trifluoromethyl)benzamide is O=C(NCC1CCN(c2ccncc2)CC1)c1ccc(C(F)(F)F)c(OCCc2ccc(Cl)cc2Cl)c1.

What is the InChIKey of 3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-4-(trifluoromethyl)benzamide?

The InChIKey is IVCLCGPMDAQQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2F3N3O2/c28-21-3-1-19(24(29)16-21)9-14-37-25-15-20(2-4-23(25)27(30,31)32)26(36)34-17-18-7-12-35(13-8-18)22-5-10-33-11-6-22/h1-6,10-11,15-16,18H,7-9,12-14,17H2,(H,34,36).

What are the key properties of 3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-4-(trifluoromethyl)benzamide?

3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-4-(trifluoromethyl)benzamide has a molecular weight of 552.42 g/mol, XLogP of 6.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 22052347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).