(1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-2-[[6-(trifluoromethyl)oxan-3-yl]methyl]-1,3-dihydroisoindole-5-carboxamide

C27H34F3N3O4S — CID 121303620

About (1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-2-[[6-(trifluoromethyl)oxan-3-yl]methyl]-1,3-dihydroisoindole-5-carboxamide

(1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-2-[[6-(trifluoromethyl)oxan-3-yl]methyl]-1,3-dihydroisoindole-5-carboxamide (PubChem CID 121303620) has the molecular formula C27H34F3N3O4S and a molecular weight of 553.65 g/mol. Its IUPAC name is (1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-2-[[6-(trifluoromethyl)oxan-3-yl]methyl]-1,3-dihydroisoindole-5-carboxamide.

Molecular Properties

• Compound Name: (1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-2-[[6-(trifluoromethyl)oxan-3-yl]methyl]-1,3-dihydroisoindole-5-carboxamide
• PubChem CID: 121303620
• Molecular Formula: C27H34F3N3O4S
• Molecular Weight: 553.65 g/mol
• Exact Mass: 553.22
• IUPAC Name: (1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-2-[[6-(trifluoromethyl)oxan-3-yl]methyl]-1,3-dihydroisoindole-5-carboxamide
• SMILES: CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)CN(CC2CCC(C(F)(F)F)OC2)[C@H]3C(C)C)nc1
• InChI: InChI=1S/C27H34F3N3O4S/c1-4-38(35,36)22-8-7-21(31-13-22)12-32-26(34)19-6-9-23-20(11-19)15-33(25(23)17(2)3)14-18-5-10-24(37-16-18)27(28,29)30/h6-9,11,13,17-18,24-25H,4-5,10,12,14-16H2,1-3H3,(H,32,34)/t18?,24?,25-/m0/s1
• InChIKey: ZOBZUPDNBYRWRE-VHNLKAGOSA-N
• XLogP: 4.68
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.65
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-2-[[6-(trifluoromethyl)oxan-3-yl]methyl]-1,3-dihydroisoindole-5-carboxamide?

The IUPAC name of (1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-2-[[6-(trifluoromethyl)oxan-3-yl]methyl]-1,3-dihydroisoindole-5-carboxamide (CID 121303620) is (1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-2-[[6-(trifluoromethyl)oxan-3-yl]methyl]-1,3-dihydroisoindole-5-carboxamide.

What is the SMILES notation for (1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-2-[[6-(trifluoromethyl)oxan-3-yl]methyl]-1,3-dihydroisoindole-5-carboxamide?

The canonical SMILES for (1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-2-[[6-(trifluoromethyl)oxan-3-yl]methyl]-1,3-dihydroisoindole-5-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)CN(CC2CCC(C(F)(F)F)OC2)[C@H]3C(C)C)nc1.

What is the InChIKey of (1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-2-[[6-(trifluoromethyl)oxan-3-yl]methyl]-1,3-dihydroisoindole-5-carboxamide?

The InChIKey is ZOBZUPDNBYRWRE-VHNLKAGOSA-N. The full InChI is InChI=1S/C27H34F3N3O4S/c1-4-38(35,36)22-8-7-21(31-13-22)12-32-26(34)19-6-9-23-20(11-19)15-33(25(23)17(2)3)14-18-5-10-24(37-16-18)27(28,29)30/h6-9,11,13,17-18,24-25H,4-5,10,12,14-16H2,1-3H3,(H,32,34)/t18?,24?,25-/m0/s1.

What are the key properties of (1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-2-[[6-(trifluoromethyl)oxan-3-yl]methyl]-1,3-dihydroisoindole-5-carboxamide?

(1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-2-[[6-(trifluoromethyl)oxan-3-yl]methyl]-1,3-dihydroisoindole-5-carboxamide has a molecular weight of 553.65 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-2-[[6-(trifluoromethyl)oxan-3-yl]methyl]-1,3-dihydroisoindole-5-carboxamide is sourced from PubChem (CID 121303620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).