[(2R,4aR,10aR)-7-[(2-methyl-3-pyridinyl)carbamoyl]-4a-phenyl-2-(trifluoromethyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-yl] 2-methylpropyl carbonate

C33H35F3N2O4 — CID 90165624

About [(2R,4aR,10aR)-7-[(2-methyl-3-pyridinyl)carbamoyl]-4a-phenyl-2-(trifluoromethyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-yl] 2-methylpropyl carbonate

[(2R,4aR,10aR)-7-[(2-methyl-3-pyridinyl)carbamoyl]-4a-phenyl-2-(trifluoromethyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-yl] 2-methylpropyl carbonate (PubChem CID 90165624) has the molecular formula C33H35F3N2O4 and a molecular weight of 580.65 g/mol. Its IUPAC name is [(2R,4aR,10aR)-7-[(2-methyl-3-pyridinyl)carbamoyl]-4a-phenyl-2-(trifluoromethyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-yl] 2-methylpropyl carbonate.

Molecular Properties

• Compound Name: [(2R,4aR,10aR)-7-[(2-methyl-3-pyridinyl)carbamoyl]-4a-phenyl-2-(trifluoromethyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-yl] 2-methylpropyl carbonate
• PubChem CID: 90165624
• Molecular Formula: C33H35F3N2O4
• Molecular Weight: 580.65 g/mol
• Exact Mass: 580.25
• IUPAC Name: [(2R,4aR,10aR)-7-[(2-methyl-3-pyridinyl)carbamoyl]-4a-phenyl-2-(trifluoromethyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-yl] 2-methylpropyl carbonate
• SMILES: Cc1ncccc1NC(=O)c1ccc2c(c1)CC[C@@H]1C[C@@](OC(=O)OCC(C)C)(C(F)(F)F)CC[C@@]21c1ccccc1
• InChI: InChI=1S/C33H35F3N2O4/c1-21(2)20-41-30(40)42-31(33(34,35)36)15-16-32(25-8-5-4-6-9-25)26(19-31)13-11-23-18-24(12-14-27(23)32)29(39)38-28-10-7-17-37-22(28)3/h4-10,12,14,17-18,21,26H,11,13,15-16,19-20H2,1-3H3,(H,38,39)/t26-,31-,32+/m1/s1
• InChIKey: ZUMLXVJWVQPMMN-WBKIGWJKSA-N
• XLogP: 7.79
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.65
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,10aR)-7-[(2-methyl-3-pyridinyl)carbamoyl]-4a-phenyl-2-(trifluoromethyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-yl] 2-methylpropyl carbonate?

The IUPAC name of [(2R,4aR,10aR)-7-[(2-methyl-3-pyridinyl)carbamoyl]-4a-phenyl-2-(trifluoromethyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-yl] 2-methylpropyl carbonate (CID 90165624) is [(2R,4aR,10aR)-7-[(2-methyl-3-pyridinyl)carbamoyl]-4a-phenyl-2-(trifluoromethyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-yl] 2-methylpropyl carbonate.

What is the SMILES notation for [(2R,4aR,10aR)-7-[(2-methyl-3-pyridinyl)carbamoyl]-4a-phenyl-2-(trifluoromethyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-yl] 2-methylpropyl carbonate?

The canonical SMILES for [(2R,4aR,10aR)-7-[(2-methyl-3-pyridinyl)carbamoyl]-4a-phenyl-2-(trifluoromethyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-yl] 2-methylpropyl carbonate is Cc1ncccc1NC(=O)c1ccc2c(c1)CC[C@@H]1C[C@@](OC(=O)OCC(C)C)(C(F)(F)F)CC[C@@]21c1ccccc1.

What is the InChIKey of [(2R,4aR,10aR)-7-[(2-methyl-3-pyridinyl)carbamoyl]-4a-phenyl-2-(trifluoromethyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-yl] 2-methylpropyl carbonate?

The InChIKey is ZUMLXVJWVQPMMN-WBKIGWJKSA-N. The full InChI is InChI=1S/C33H35F3N2O4/c1-21(2)20-41-30(40)42-31(33(34,35)36)15-16-32(25-8-5-4-6-9-25)26(19-31)13-11-23-18-24(12-14-27(23)32)29(39)38-28-10-7-17-37-22(28)3/h4-10,12,14,17-18,21,26H,11,13,15-16,19-20H2,1-3H3,(H,38,39)/t26-,31-,32+/m1/s1.

What are the key properties of [(2R,4aR,10aR)-7-[(2-methyl-3-pyridinyl)carbamoyl]-4a-phenyl-2-(trifluoromethyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-yl] 2-methylpropyl carbonate?

[(2R,4aR,10aR)-7-[(2-methyl-3-pyridinyl)carbamoyl]-4a-phenyl-2-(trifluoromethyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-yl] 2-methylpropyl carbonate has a molecular weight of 580.65 g/mol, XLogP of 7.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4aR,10aR)-7-[(2-methyl-3-pyridinyl)carbamoyl]-4a-phenyl-2-(trifluoromethyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-yl] 2-methylpropyl carbonate is sourced from PubChem (CID 90165624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).