(2R,3E,5Z)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylhepta-3,5-dien-1-one

C47H53F3N8O2 — CID 163819814

About (2R,3E,5Z)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylhepta-3,5-dien-1-one

(2R,3E,5Z)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylhepta-3,5-dien-1-one (PubChem CID 163819814) has the molecular formula C47H53F3N8O2 and a molecular weight of 818.99 g/mol. Its IUPAC name is (2R,3E,5Z)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylhepta-3,5-dien-1-one.

Molecular Properties

• Compound Name: (2R,3E,5Z)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylhepta-3,5-dien-1-one
• PubChem CID: 163819814
• Molecular Formula: C47H53F3N8O2
• Molecular Weight: 818.99 g/mol
• Exact Mass: 818.42
• IUPAC Name: (2R,3E,5Z)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylhepta-3,5-dien-1-one
• SMILES: C/C=C\C=C(/C)[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C)[nH]4)cc3)c(C(F)(F)F)c2)[nH]1)N(C)C
• InChI: InChI=1S/C47H53F3N8O2/c1-7-8-14-30(2)41(55(3)4)45(59)57-25-12-17-39(57)44-52-29-38(54-44)34-23-24-35(36(27-34)47(48,49)50)31-19-21-32(22-20-31)37-28-51-43(53-37)40-18-13-26-58(40)46(60)42(56(5)6)33-15-10-9-11-16-33/h7-11,14-16,19-24,27-29,39-42H,12-13,17-18,25-26H2,1-6H3,(H,51,53)(H,52,54)/b8-7-,30-14+/t39-,40-,41+,42+/m0/s1
• InChIKey: NUKHSIPMEGBPSC-WZDDOLKESA-N
• XLogP: 9.24
• TPSA: 104.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.99
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3E,5Z)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylhepta-3,5-dien-1-one?

The IUPAC name of (2R,3E,5Z)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylhepta-3,5-dien-1-one (CID 163819814) is (2R,3E,5Z)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylhepta-3,5-dien-1-one.

What is the SMILES notation for (2R,3E,5Z)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylhepta-3,5-dien-1-one?

The canonical SMILES for (2R,3E,5Z)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylhepta-3,5-dien-1-one is C/C=C\C=C(/C)[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C)[nH]4)cc3)c(C(F)(F)F)c2)[nH]1)N(C)C.

What is the InChIKey of (2R,3E,5Z)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylhepta-3,5-dien-1-one?

The InChIKey is NUKHSIPMEGBPSC-WZDDOLKESA-N. The full InChI is InChI=1S/C47H53F3N8O2/c1-7-8-14-30(2)41(55(3)4)45(59)57-25-12-17-39(57)44-52-29-38(54-44)34-23-24-35(36(27-34)47(48,49)50)31-19-21-32(22-20-31)37-28-51-43(53-37)40-18-13-26-58(40)46(60)42(56(5)6)33-15-10-9-11-16-33/h7-11,14-16,19-24,27-29,39-42H,12-13,17-18,25-26H2,1-6H3,(H,51,53)(H,52,54)/b8-7-,30-14+/t39-,40-,41+,42+/m0/s1.

What are the key properties of (2R,3E,5Z)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylhepta-3,5-dien-1-one?

(2R,3E,5Z)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylhepta-3,5-dien-1-one has a molecular weight of 818.99 g/mol, XLogP of 9.24, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3E,5Z)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylhepta-3,5-dien-1-one is sourced from PubChem (CID 163819814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).