tert-butyl (3R)-7-hydroxy-3-[[(2S)-3-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C26H38F3N3O4 — CID 153426386

About tert-butyl (3R)-7-hydroxy-3-[[(2S)-3-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (3R)-7-hydroxy-3-[[(2S)-3-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 153426386) has the molecular formula C26H38F3N3O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is tert-butyl (3R)-7-hydroxy-3-[[(2S)-3-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-7-hydroxy-3-[[(2S)-3-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 153426386
• Molecular Formula: C26H38F3N3O4
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.28
• IUPAC Name: tert-butyl (3R)-7-hydroxy-3-[[(2S)-3-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CC(C)[C@@H](CN1CCC(C(F)(F)F)CC1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C26H38F3N3O4/c1-16(2)21(15-31-10-8-19(9-11-31)26(27,28)29)30-23(34)22-13-17-6-7-20(33)12-18(17)14-32(22)24(35)36-25(3,4)5/h6-7,12,16,19,21-22,33H,8-11,13-15H2,1-5H3,(H,30,34)/t21-,22-/m1/s1
• InChIKey: PFERIBSGZQROMJ-FGZHOGPDSA-N
• XLogP: 4.47
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-7-hydroxy-3-[[(2S)-3-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl (3R)-7-hydroxy-3-[[(2S)-3-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 153426386) is tert-butyl (3R)-7-hydroxy-3-[[(2S)-3-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl (3R)-7-hydroxy-3-[[(2S)-3-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl (3R)-7-hydroxy-3-[[(2S)-3-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)[C@@H](CN1CCC(C(F)(F)F)CC1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (3R)-7-hydroxy-3-[[(2S)-3-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is PFERIBSGZQROMJ-FGZHOGPDSA-N. The full InChI is InChI=1S/C26H38F3N3O4/c1-16(2)21(15-31-10-8-19(9-11-31)26(27,28)29)30-23(34)22-13-17-6-7-20(33)12-18(17)14-32(22)24(35)36-25(3,4)5/h6-7,12,16,19,21-22,33H,8-11,13-15H2,1-5H3,(H,30,34)/t21-,22-/m1/s1.

What are the key properties of tert-butyl (3R)-7-hydroxy-3-[[(2S)-3-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl (3R)-7-hydroxy-3-[[(2S)-3-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 513.60 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-7-hydroxy-3-[[(2S)-3-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 153426386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).