2-[3-[4-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-5-[3-[(dimethylamino)methyl]phenyl]-1H-benzimidazol-2-yl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid

C46H52F3N3O5 — CID 67486220

About 2-[3-[4-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-5-[3-[(dimethylamino)methyl]phenyl]-1H-benzimidazol-2-yl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid

2-[3-[4-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-5-[3-[(dimethylamino)methyl]phenyl]-1H-benzimidazol-2-yl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 67486220) has the molecular formula C46H52F3N3O5 and a molecular weight of 783.93 g/mol. Its IUPAC name is 2-[3-[4-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-5-[3-[(dimethylamino)methyl]phenyl]-1H-benzimidazol-2-yl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-5-[3-[(dimethylamino)methyl]phenyl]-1H-benzimidazol-2-yl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 67486220
• Molecular Formula: C46H52F3N3O5
• Molecular Weight: 783.93 g/mol
• Exact Mass: 783.39
• IUPAC Name: 2-[3-[4-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-5-[3-[(dimethylamino)methyl]phenyl]-1H-benzimidazol-2-yl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(C)c1ccc2c(c1)CC[C@H]1[C@@](C)(Cc3c(-c4cccc(CN(C)C)c4)ccc4[nH]c(-c5cccc(OCC(=O)O)c5)nc34)CCC[C@]21C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C44H51N3O3.C2HF3O2/c1-28(2)30-14-17-37-32(23-30)15-19-39-43(3,20-9-21-44(37,39)4)25-36-35(31-11-7-10-29(22-31)26-47(5)6)16-18-38-41(36)46-42(45-38)33-12-8-13-34(24-33)50-27-40(48)49;3-2(4,5)1(6)7/h7-8,10-14,16-18,22-24,28,39H,9,15,19-21,25-27H2,1-6H3,(H,45,46)(H,48,49);(H,6,7)/t39-,43+,44+;/m0./s1
• InChIKey: IKPJLLOLRRYAOY-XMFZEPNCSA-N
• XLogP: 10.43
• TPSA: 115.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.93
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-5-[3-[(dimethylamino)methyl]phenyl]-1H-benzimidazol-2-yl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[3-[4-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-5-[3-[(dimethylamino)methyl]phenyl]-1H-benzimidazol-2-yl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid (CID 67486220) is 2-[3-[4-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-5-[3-[(dimethylamino)methyl]phenyl]-1H-benzimidazol-2-yl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[3-[4-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-5-[3-[(dimethylamino)methyl]phenyl]-1H-benzimidazol-2-yl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[3-[4-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-5-[3-[(dimethylamino)methyl]phenyl]-1H-benzimidazol-2-yl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid is CC(C)c1ccc2c(c1)CC[C@H]1[C@@](C)(Cc3c(-c4cccc(CN(C)C)c4)ccc4[nH]c(-c5cccc(OCC(=O)O)c5)nc34)CCC[C@]21C.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[3-[4-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-5-[3-[(dimethylamino)methyl]phenyl]-1H-benzimidazol-2-yl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid?

The InChIKey is IKPJLLOLRRYAOY-XMFZEPNCSA-N. The full InChI is InChI=1S/C44H51N3O3.C2HF3O2/c1-28(2)30-14-17-37-32(23-30)15-19-39-43(3,20-9-21-44(37,39)4)25-36-35(31-11-7-10-29(22-31)26-47(5)6)16-18-38-41(36)46-42(45-38)33-12-8-13-34(24-33)50-27-40(48)49;3-2(4,5)1(6)7/h7-8,10-14,16-18,22-24,28,39H,9,15,19-21,25-27H2,1-6H3,(H,45,46)(H,48,49);(H,6,7)/t39-,43+,44+;/m0./s1.

What are the key properties of 2-[3-[4-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-5-[3-[(dimethylamino)methyl]phenyl]-1H-benzimidazol-2-yl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid?

2-[3-[4-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-5-[3-[(dimethylamino)methyl]phenyl]-1H-benzimidazol-2-yl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 783.93 g/mol, XLogP of 10.43, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-5-[3-[(dimethylamino)methyl]phenyl]-1H-benzimidazol-2-yl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67486220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).