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

C30H38ClF3N4O3 — CID 155069717

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

4-[4-[[1-[2-amino-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-chloro-N,N-dimethylbenzamide (PubChem CID 155069717) has the molecular formula C30H38ClF3N4O3 and a molecular weight of 595.11 g/mol. Its IUPAC name is 4-[4-[[1-[2-amino-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-chloro-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[1-[2-amino-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-chloro-N,N-dimethylbenzamide
• PubChem CID: 155069717
• Molecular Formula: C30H38ClF3N4O3
• Molecular Weight: 595.11 g/mol
• Exact Mass: 594.26
• IUPAC Name: 4-[4-[[1-[2-amino-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-chloro-N,N-dimethylbenzamide
• SMILES: COc1cccc(C(N)(C(=O)N2CCC(CC3CCN(c4ccc(C(=O)N(C)C)c(Cl)c4)CC3)CC2)C(F)(F)F)c1
• InChI: InChI=1S/C30H38ClF3N4O3/c1-36(2)27(39)25-8-7-23(19-26(25)31)37-13-9-20(10-14-37)17-21-11-15-38(16-12-21)28(40)29(35,30(32,33)34)22-5-4-6-24(18-22)41-3/h4-8,18-21H,9-17,35H2,1-3H3
• InChIKey: GSSCCDNDHWJDRQ-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 79.11 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	595.11
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[4-[[1-[2-amino-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-chloro-N,N-dimethylbenzamide (CID 155069717) is 4-[4-[[1-[2-amino-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-chloro-N,N-dimethylbenzamide.

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

The canonical SMILES for 4-[4-[[1-[2-amino-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-chloro-N,N-dimethylbenzamide is COc1cccc(C(N)(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 4-[4-[[1-[2-amino-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-chloro-N,N-dimethylbenzamide?

The InChIKey is GSSCCDNDHWJDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClF3N4O3/c1-36(2)27(39)25-8-7-23(19-26(25)31)37-13-9-20(10-14-37)17-21-11-15-38(16-12-21)28(40)29(35,30(32,33)34)22-5-4-6-24(18-22)41-3/h4-8,18-21H,9-17,35H2,1-3H3.

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

4-[4-[[1-[2-amino-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-chloro-N,N-dimethylbenzamide has a molecular weight of 595.11 g/mol, XLogP of 5.31, 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-amino-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-chloro-N,N-dimethylbenzamide is sourced from PubChem (CID 155069717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).