N-[2-[[(1S,2S,4R)-2-(tert-butylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C25H38F3N3O4S — CID 69286674

About N-[2-[[(1S,2S,4R)-2-(tert-butylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(1S,2S,4R)-2-(tert-butylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 69286674) has the molecular formula C25H38F3N3O4S and a molecular weight of 533.66 g/mol. Its IUPAC name is N-[2-[[(1S,2S,4R)-2-(tert-butylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[(1S,2S,4R)-2-(tert-butylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 69286674
• Molecular Formula: C25H38F3N3O4S
• Molecular Weight: 533.66 g/mol
• Exact Mass: 533.25
• IUPAC Name: N-[2-[[(1S,2S,4R)-2-(tert-butylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• SMILES: CC(C)N(C)[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@@H](CS(=O)(=O)C(C)(C)C)C1
• InChI: InChI=1S/C25H38F3N3O4S/c1-16(2)31(6)20-10-11-21(18(13-20)15-36(34,35)24(3,4)5)30-22(32)14-29-23(33)17-8-7-9-19(12-17)25(26,27)28/h7-9,12,16,18,20-21H,10-11,13-15H2,1-6H3,(H,29,33)(H,30,32)/t18-,20-,21+/m1/s1
• InChIKey: OMVGZLUBGKWRSN-NRSPTQNISA-N
• XLogP: 3.64
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.66
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1S,2S,4R)-2-(tert-butylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[[(1S,2S,4R)-2-(tert-butylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 69286674) is N-[2-[[(1S,2S,4R)-2-(tert-butylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[[(1S,2S,4R)-2-(tert-butylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[[(1S,2S,4R)-2-(tert-butylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CC(C)N(C)[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@@H](CS(=O)(=O)C(C)(C)C)C1.

What is the InChIKey of N-[2-[[(1S,2S,4R)-2-(tert-butylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The InChIKey is OMVGZLUBGKWRSN-NRSPTQNISA-N. The full InChI is InChI=1S/C25H38F3N3O4S/c1-16(2)31(6)20-10-11-21(18(13-20)15-36(34,35)24(3,4)5)30-22(32)14-29-23(33)17-8-7-9-19(12-17)25(26,27)28/h7-9,12,16,18,20-21H,10-11,13-15H2,1-6H3,(H,29,33)(H,30,32)/t18-,20-,21+/m1/s1.

What are the key properties of N-[2-[[(1S,2S,4R)-2-(tert-butylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

N-[2-[[(1S,2S,4R)-2-(tert-butylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 533.66 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(1S,2S,4R)-2-(tert-butylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 69286674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).