4-[4-[[1-[2-(3-chloro-5-methoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide

C30H37ClF3N3O4 — CID 155069719

About 4-[4-[[1-[2-(3-chloro-5-methoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide

4-[4-[[1-[2-(3-chloro-5-methoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide (PubChem CID 155069719) has the molecular formula C30H37ClF3N3O4 and a molecular weight of 596.09 g/mol. Its IUPAC name is 4-[4-[[1-[2-(3-chloro-5-methoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[1-[2-(3-chloro-5-methoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide
• PubChem CID: 155069719
• Molecular Formula: C30H37ClF3N3O4
• Molecular Weight: 596.09 g/mol
• Exact Mass: 595.24
• IUPAC Name: 4-[4-[[1-[2-(3-chloro-5-methoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide
• SMILES: COc1cc(Cl)cc(C(O)(C(=O)N2CCC(CC3CCN(c4ccc(C(=O)N(C)C)cc4)CC3)CC2)C(F)(F)F)c1
• InChI: InChI=1S/C30H37ClF3N3O4/c1-35(2)27(38)22-4-6-25(7-5-22)36-12-8-20(9-13-36)16-21-10-14-37(15-11-21)28(39)29(40,30(32,33)34)23-17-24(31)19-26(18-23)41-3/h4-7,17-21,40H,8-16H2,1-3H3
• InChIKey: FHUHNGVCUNBMLQ-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.09
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-[2-(3-chloro-5-methoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide?

The IUPAC name of 4-[4-[[1-[2-(3-chloro-5-methoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide (CID 155069719) is 4-[4-[[1-[2-(3-chloro-5-methoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide.

What is the SMILES notation for 4-[4-[[1-[2-(3-chloro-5-methoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide?

The canonical SMILES for 4-[4-[[1-[2-(3-chloro-5-methoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide is COc1cc(Cl)cc(C(O)(C(=O)N2CCC(CC3CCN(c4ccc(C(=O)N(C)C)cc4)CC3)CC2)C(F)(F)F)c1.

What is the InChIKey of 4-[4-[[1-[2-(3-chloro-5-methoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide?

The InChIKey is FHUHNGVCUNBMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClF3N3O4/c1-35(2)27(38)22-4-6-25(7-5-22)36-12-8-20(9-13-36)16-21-10-14-37(15-11-21)28(39)29(40,30(32,33)34)23-17-24(31)19-26(18-23)41-3/h4-7,17-21,40H,8-16H2,1-3H3.

What are the key properties of 4-[4-[[1-[2-(3-chloro-5-methoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide?

4-[4-[[1-[2-(3-chloro-5-methoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide has a molecular weight of 596.09 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[1-[2-(3-chloro-5-methoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 155069719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).