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

C30H36Cl2F3N3O3 — CID 155069744

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

2-chloro-4-[4-[[1-[2-(3-chloro-5-methylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide (PubChem CID 155069744) has the molecular formula C30H36Cl2F3N3O3 and a molecular weight of 614.54 g/mol. Its IUPAC name is 2-chloro-4-[4-[[1-[2-(3-chloro-5-methylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 2-chloro-4-[4-[[1-[2-(3-chloro-5-methylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide
• PubChem CID: 155069744
• Molecular Formula: C30H36Cl2F3N3O3
• Molecular Weight: 614.54 g/mol
• Exact Mass: 613.21
• IUPAC Name: 2-chloro-4-[4-[[1-[2-(3-chloro-5-methylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide
• SMILES: Cc1cc(Cl)cc(C(O)(C(=O)N2CCC(CC3CCN(c4ccc(C(=O)N(C)C)c(Cl)c4)CC3)CC2)C(F)(F)F)c1
• InChI: InChI=1S/C30H36Cl2F3N3O3/c1-19-14-22(17-23(31)15-19)29(41,30(33,34)35)28(40)38-12-8-21(9-13-38)16-20-6-10-37(11-7-20)24-4-5-25(26(32)18-24)27(39)36(2)3/h4-5,14-15,17-18,20-21,41H,6-13,16H2,1-3H3
• InChIKey: OSPXHSAEZXMVOW-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.54
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-chloro-4-[4-[[1-[2-(3-chloro-5-methylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide (CID 155069744) is 2-chloro-4-[4-[[1-[2-(3-chloro-5-methylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide.

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

The canonical SMILES for 2-chloro-4-[4-[[1-[2-(3-chloro-5-methylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide is Cc1cc(Cl)cc(C(O)(C(=O)N2CCC(CC3CCN(c4ccc(C(=O)N(C)C)c(Cl)c4)CC3)CC2)C(F)(F)F)c1.

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

The InChIKey is OSPXHSAEZXMVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36Cl2F3N3O3/c1-19-14-22(17-23(31)15-19)29(41,30(33,34)35)28(40)38-12-8-21(9-13-38)16-20-6-10-37(11-7-20)24-4-5-25(26(32)18-24)27(39)36(2)3/h4-5,14-15,17-18,20-21,41H,6-13,16H2,1-3H3.

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

2-chloro-4-[4-[[1-[2-(3-chloro-5-methylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide has a molecular weight of 614.54 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[4-[[1-[2-(3-chloro-5-methylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 155069744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).