3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]benzamide

C33H43F3N4O2 — CID 163565417

About 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]benzamide

3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]benzamide (PubChem CID 163565417) has the molecular formula C33H43F3N4O2 and a molecular weight of 584.73 g/mol. Its IUPAC name is 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]benzamide.

Molecular Properties

• Compound Name: 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]benzamide
• PubChem CID: 163565417
• Molecular Formula: C33H43F3N4O2
• Molecular Weight: 584.73 g/mol
• Exact Mass: 584.33
• IUPAC Name: 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]benzamide
• SMILES: CCN(c1cc(C2=CC=C(C(F)(F)F)CC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC(N(C)C)CC1
• InChI: InChI=1S/C33H43F3N4O2/c1-7-40(27-14-12-26(13-15-27)39(5)6)30-18-24(23-8-10-25(11-9-23)33(34,35)36)17-28(22(30)4)31(41)37-19-29-20(2)16-21(3)38-32(29)42/h8,10,16-18,26-27H,7,9,11-15,19H2,1-6H3,(H,37,41)(H,38,42)
• InChIKey: FUTQIMHXYGEMFH-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 68.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.73
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]benzamide?

The IUPAC name of 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]benzamide (CID 163565417) is 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]benzamide.

What is the SMILES notation for 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]benzamide?

The canonical SMILES for 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]benzamide is CCN(c1cc(C2=CC=C(C(F)(F)F)CC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC(N(C)C)CC1.

What is the InChIKey of 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]benzamide?

The InChIKey is FUTQIMHXYGEMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43F3N4O2/c1-7-40(27-14-12-26(13-15-27)39(5)6)30-18-24(23-8-10-25(11-9-23)33(34,35)36)17-28(22(30)4)31(41)37-19-29-20(2)16-21(3)38-32(29)42/h8,10,16-18,26-27H,7,9,11-15,19H2,1-6H3,(H,37,41)(H,38,42).

What are the key properties of 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]benzamide?

3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]benzamide has a molecular weight of 584.73 g/mol, XLogP of 6.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]benzamide is sourced from PubChem (CID 163565417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).