N-[2-[[2-(3-methylbutyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide

C29H46F3N5O3 — CID 69284580

About N-[2-[[2-(3-methylbutyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide

N-[2-[[2-(3-methylbutyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide (PubChem CID 69284580) has the molecular formula C29H46F3N5O3 and a molecular weight of 569.71 g/mol. Its IUPAC name is N-[2-[[2-(3-methylbutyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[2-(3-methylbutyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
• PubChem CID: 69284580
• Molecular Formula: C29H46F3N5O3
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.36
• IUPAC Name: N-[2-[[2-(3-methylbutyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
• SMILES: CC(C)CCC1CC(N(C)C(C)C)CCC1NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)NC(C)C
• InChI: InChI=1S/C29H46F3N5O3/c1-17(2)8-9-20-14-22(37(7)19(5)6)11-13-24(20)35-26(38)16-33-27(39)23-15-21(29(30,31)32)10-12-25(23)36-28(40)34-18(3)4/h10,12,15,17-20,22,24H,8-9,11,13-14,16H2,1-7H3,(H,33,39)(H,35,38)(H2,34,36,40)
• InChIKey: HLWVHLXIIQNPJE-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 102.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(3-methylbutyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[[2-(3-methylbutyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide (CID 69284580) is N-[2-[[2-(3-methylbutyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[[2-(3-methylbutyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[[2-(3-methylbutyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide is CC(C)CCC1CC(N(C)C(C)C)CCC1NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)NC(C)C.

What is the InChIKey of N-[2-[[2-(3-methylbutyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide?

The InChIKey is HLWVHLXIIQNPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46F3N5O3/c1-17(2)8-9-20-14-22(37(7)19(5)6)11-13-24(20)35-26(38)16-33-27(39)23-15-21(29(30,31)32)10-12-25(23)36-28(40)34-18(3)4/h10,12,15,17-20,22,24H,8-9,11,13-14,16H2,1-7H3,(H,33,39)(H,35,38)(H2,34,36,40).

What are the key properties of N-[2-[[2-(3-methylbutyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide?

N-[2-[[2-(3-methylbutyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide has a molecular weight of 569.71 g/mol, XLogP of 5.39, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-(3-methylbutyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 69284580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).