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

C28H34F3N5O4S — CID 24801690

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

N-[2-[[(1S,2R)-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide (PubChem CID 24801690) has the molecular formula C28H34F3N5O4S and a molecular weight of 593.67 g/mol. Its IUPAC name is N-[2-[[(1S,2R)-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[(1S,2R)-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
• PubChem CID: 24801690
• Molecular Formula: C28H34F3N5O4S
• Molecular Weight: 593.67 g/mol
• Exact Mass: 593.23
• IUPAC Name: N-[2-[[(1S,2R)-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
• SMILES: CSc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)NC(C)C)cc1
• InChI: InChI=1S/C28H34F3N5O4S/c1-16(2)33-27(40)36-21-13-10-18(28(29,30)31)14-20(21)26(39)32-15-24(37)34-22-6-4-5-7-23(22)35-25(38)17-8-11-19(41-3)12-9-17/h8-14,16,22-23H,4-7,15H2,1-3H3,(H,32,39)(H,34,37)(H,35,38)(H2,33,36,40)/t22-,23+/m0/s1
• InChIKey: IBPXYDUJQWENPM-XZOQPEGZSA-N
• XLogP: 4.54
• TPSA: 128.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.67
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[2-[[(1S,2R)-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide (CID 24801690) is N-[2-[[(1S,2R)-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[[(1S,2R)-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[[(1S,2R)-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide is CSc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)NC(C)C)cc1.

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

The InChIKey is IBPXYDUJQWENPM-XZOQPEGZSA-N. The full InChI is InChI=1S/C28H34F3N5O4S/c1-16(2)33-27(40)36-21-13-10-18(28(29,30)31)14-20(21)26(39)32-15-24(37)34-22-6-4-5-7-23(22)35-25(38)17-8-11-19(41-3)12-9-17/h8-14,16,22-23H,4-7,15H2,1-3H3,(H,32,39)(H,34,37)(H,35,38)(H2,33,36,40)/t22-,23+/m0/s1.

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

N-[2-[[(1S,2R)-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide has a molecular weight of 593.67 g/mol, XLogP of 4.54, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(1S,2R)-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 24801690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).