2-chloro-6-methyl-N-[3-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-benzodioxol-2-yl]piperidin-1-yl]butyl]benzamide

C31H32ClF3N2O3 — CID 68971741

About 2-chloro-6-methyl-N-[3-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-benzodioxol-2-yl]piperidin-1-yl]butyl]benzamide

2-chloro-6-methyl-N-[3-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-benzodioxol-2-yl]piperidin-1-yl]butyl]benzamide (PubChem CID 68971741) has the molecular formula C31H32ClF3N2O3 and a molecular weight of 573.06 g/mol. Its IUPAC name is 2-chloro-6-methyl-N-[3-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-benzodioxol-2-yl]piperidin-1-yl]butyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-6-methyl-N-[3-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-benzodioxol-2-yl]piperidin-1-yl]butyl]benzamide
• PubChem CID: 68971741
• Molecular Formula: C31H32ClF3N2O3
• Molecular Weight: 573.06 g/mol
• Exact Mass: 572.21
• IUPAC Name: 2-chloro-6-methyl-N-[3-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-benzodioxol-2-yl]piperidin-1-yl]butyl]benzamide
• SMILES: Cc1cccc(Cl)c1C(=O)NCCC(C)N1CCC(C2(c3ccc(C(F)(F)F)cc3)Oc3ccccc3O2)CC1
• InChI: InChI=1S/C31H32ClF3N2O3/c1-20-6-5-7-25(32)28(20)29(38)36-17-14-21(2)37-18-15-23(16-19-37)30(39-26-8-3-4-9-27(26)40-30)22-10-12-24(13-11-22)31(33,34)35/h3-13,21,23H,14-19H2,1-2H3,(H,36,38)
• InChIKey: HTXSQNIWLXOFJN-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.06
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methyl-N-[3-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-benzodioxol-2-yl]piperidin-1-yl]butyl]benzamide?

The IUPAC name of 2-chloro-6-methyl-N-[3-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-benzodioxol-2-yl]piperidin-1-yl]butyl]benzamide (CID 68971741) is 2-chloro-6-methyl-N-[3-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-benzodioxol-2-yl]piperidin-1-yl]butyl]benzamide.

What is the SMILES notation for 2-chloro-6-methyl-N-[3-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-benzodioxol-2-yl]piperidin-1-yl]butyl]benzamide?

The canonical SMILES for 2-chloro-6-methyl-N-[3-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-benzodioxol-2-yl]piperidin-1-yl]butyl]benzamide is Cc1cccc(Cl)c1C(=O)NCCC(C)N1CCC(C2(c3ccc(C(F)(F)F)cc3)Oc3ccccc3O2)CC1.

What is the InChIKey of 2-chloro-6-methyl-N-[3-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-benzodioxol-2-yl]piperidin-1-yl]butyl]benzamide?

The InChIKey is HTXSQNIWLXOFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClF3N2O3/c1-20-6-5-7-25(32)28(20)29(38)36-17-14-21(2)37-18-15-23(16-19-37)30(39-26-8-3-4-9-27(26)40-30)22-10-12-24(13-11-22)31(33,34)35/h3-13,21,23H,14-19H2,1-2H3,(H,36,38).

What are the key properties of 2-chloro-6-methyl-N-[3-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-benzodioxol-2-yl]piperidin-1-yl]butyl]benzamide?

2-chloro-6-methyl-N-[3-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-benzodioxol-2-yl]piperidin-1-yl]butyl]benzamide has a molecular weight of 573.06 g/mol, XLogP of 7.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-methyl-N-[3-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-benzodioxol-2-yl]piperidin-1-yl]butyl]benzamide is sourced from PubChem (CID 68971741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).