(1R)-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-1-propan-2-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,3-dihydroisoindole-5-carboxamide

C28H42F3N3O3S — CID 121309071

About (1R)-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-1-propan-2-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,3-dihydroisoindole-5-carboxamide

(1R)-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-1-propan-2-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,3-dihydroisoindole-5-carboxamide (PubChem CID 121309071) has the molecular formula C28H42F3N3O3S and a molecular weight of 557.72 g/mol. Its IUPAC name is (1R)-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-1-propan-2-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,3-dihydroisoindole-5-carboxamide.

Molecular Properties

• Compound Name: (1R)-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-1-propan-2-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,3-dihydroisoindole-5-carboxamide
• PubChem CID: 121309071
• Molecular Formula: C28H42F3N3O3S
• Molecular Weight: 557.72 g/mol
• Exact Mass: 557.29
• IUPAC Name: (1R)-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-1-propan-2-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,3-dihydroisoindole-5-carboxamide
• SMILES: CCS(=O)(=O)N1CCC(CNC(=O)c2ccc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)[C@@H]3C(C)C)CC1
• InChI: InChI=1S/C28H42F3N3O3S/c1-4-38(36,37)34-13-11-20(12-14-34)16-32-27(35)22-7-10-25-23(15-22)18-33(26(25)19(2)3)17-21-5-8-24(9-6-21)28(29,30)31/h7,10,15,19-21,24,26H,4-6,8-9,11-14,16-18H2,1-3H3,(H,32,35)/t21?,24?,26-/m1/s1
• InChIKey: CSRANXFUGCQHRL-XAZLJPHMSA-N
• XLogP: 5.36
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.72
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-1-propan-2-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,3-dihydroisoindole-5-carboxamide?

The IUPAC name of (1R)-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-1-propan-2-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,3-dihydroisoindole-5-carboxamide (CID 121309071) is (1R)-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-1-propan-2-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,3-dihydroisoindole-5-carboxamide.

What is the SMILES notation for (1R)-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-1-propan-2-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,3-dihydroisoindole-5-carboxamide?

The canonical SMILES for (1R)-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-1-propan-2-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,3-dihydroisoindole-5-carboxamide is CCS(=O)(=O)N1CCC(CNC(=O)c2ccc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)[C@@H]3C(C)C)CC1.

What is the InChIKey of (1R)-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-1-propan-2-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,3-dihydroisoindole-5-carboxamide?

The InChIKey is CSRANXFUGCQHRL-XAZLJPHMSA-N. The full InChI is InChI=1S/C28H42F3N3O3S/c1-4-38(36,37)34-13-11-20(12-14-34)16-32-27(35)22-7-10-25-23(15-22)18-33(26(25)19(2)3)17-21-5-8-24(9-6-21)28(29,30)31/h7,10,15,19-21,24,26H,4-6,8-9,11-14,16-18H2,1-3H3,(H,32,35)/t21?,24?,26-/m1/s1.

What are the key properties of (1R)-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-1-propan-2-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,3-dihydroisoindole-5-carboxamide?

(1R)-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-1-propan-2-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,3-dihydroisoindole-5-carboxamide has a molecular weight of 557.72 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-1-propan-2-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,3-dihydroisoindole-5-carboxamide is sourced from PubChem (CID 121309071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).