N-[2-[[(1S,2R,4R)-2-butyl-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide

C28H44F3N5O3 — CID 69285673

About N-[2-[[(1S,2R,4R)-2-butyl-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide

N-[2-[[(1S,2R,4R)-2-butyl-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide (PubChem CID 69285673) has the molecular formula C28H44F3N5O3 and a molecular weight of 555.69 g/mol. Its IUPAC name is N-[2-[[(1S,2R,4R)-2-butyl-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[(1S,2R,4R)-2-butyl-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
• PubChem CID: 69285673
• Molecular Formula: C28H44F3N5O3
• Molecular Weight: 555.69 g/mol
• Exact Mass: 555.34
• IUPAC Name: N-[2-[[(1S,2R,4R)-2-butyl-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
• SMILES: CCCC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)NC(C)C
• InChI: InChI=1S/C28H44F3N5O3/c1-7-8-9-19-14-21(36(6)18(4)5)11-13-23(19)34-25(37)16-32-26(38)22-15-20(28(29,30)31)10-12-24(22)35-27(39)33-17(2)3/h10,12,15,17-19,21,23H,7-9,11,13-14,16H2,1-6H3,(H,32,38)(H,34,37)(H2,33,35,39)/t19-,21-,23+/m1/s1
• InChIKey: XMJBBTNKXMTRKD-LSWJPFSZSA-N
• XLogP: 5.15
• TPSA: 102.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.69
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1S,2R,4R)-2-butyl-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[[(1S,2R,4R)-2-butyl-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide (CID 69285673) is N-[2-[[(1S,2R,4R)-2-butyl-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-[[(1S,2R,4R)-2-butyl-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[[(1S,2R,4R)-2-butyl-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide is CCCC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)NC(C)C.

What is the InChIKey of N-[2-[[(1S,2R,4R)-2-butyl-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide?

The InChIKey is XMJBBTNKXMTRKD-LSWJPFSZSA-N. The full InChI is InChI=1S/C28H44F3N5O3/c1-7-8-9-19-14-21(36(6)18(4)5)11-13-23(19)34-25(37)16-32-26(38)22-15-20(28(29,30)31)10-12-24(22)35-27(39)33-17(2)3/h10,12,15,17-19,21,23H,7-9,11,13-14,16H2,1-6H3,(H,32,38)(H,34,37)(H2,33,35,39)/t19-,21-,23+/m1/s1.

What are the key properties of N-[2-[[(1S,2R,4R)-2-butyl-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide?

N-[2-[[(1S,2R,4R)-2-butyl-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide has a molecular weight of 555.69 g/mol, XLogP of 5.15, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(1S,2R,4R)-2-butyl-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 69285673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).