2-[2-(trifluoromethoxy)phenyl]-1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-[2-[2-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone

C44H38F6N6O5 — CID 58079235

IUPAC2-[2-(trifluoromethoxy)phenyl]-1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-[2-[2-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1ccccc1OC(F)(F)F)N1CCC[C@H]1c1ncc(-c2ccc(Oc3cccc(-c4cnc([C@@H]5CCCN5C(=O)Cc5ccccc5OC(F)(F)F)[nH]4)c3)cc2)[nH]1
InChIInChI=1S/C44H38F6N6O5/c45-43(46,47)60-37-14-3-1-8-29(37)23-39(57)55-20-6-12-35(55)41-51-25-33(53-41)27-16-18-31(19-17-27)59-32-11-5-10-28(22-32)34-26-52-42(54-34)36-13-7-21-56(36)40(58)24-30-9-2-4-15-38(30)61-44(48,49)50/h1-5,8-11,14-19,22,25-26,35-36H,6-7,12-13,20-21,23-24H2,(H,51,53)(H,52,54)/t35-,36-/m0/s1
InChIKeyTVUXBLVNXZWKBG-ZPGRZCPFSA-N
MW844.81 g/mol
LogP9.87
Rot. Bonds12

About 2-[2-(trifluoromethoxy)phenyl]-1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-[2-[2-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone

2-[2-(trifluoromethoxy)phenyl]-1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-[2-[2-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 58079235) has the molecular formula C44H38F6N6O5 and a molecular weight of 844.81 g/mol. Its IUPAC name is 2-[2-(trifluoromethoxy)phenyl]-1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-[2-[2-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-(trifluoromethoxy)phenyl]-1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-[2-[2-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
PubChem CID58079235
Molecular FormulaC44H38F6N6O5
Molecular Weight844.81 g/mol
Exact Mass844.28
IUPAC Name2-[2-(trifluoromethoxy)phenyl]-1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-[2-[2-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1ccccc1OC(F)(F)F)N1CCC[C@H]1c1ncc(-c2ccc(Oc3cccc(-c4cnc([C@@H]5CCCN5C(=O)Cc5ccccc5OC(F)(F)F)[nH]4)c3)cc2)[nH]1
InChIInChI=1S/C44H38F6N6O5/c45-43(46,47)60-37-14-3-1-8-29(37)23-39(57)55-20-6-12-35(55)41-51-25-33(53-41)27-16-18-31(19-17-27)59-32-11-5-10-28(22-32)34-26-52-42(54-34)36-13-7-21-56(36)40(58)24-30-9-2-4-15-38(30)61-44(48,49)50/h1-5,8-11,14-19,22,25-26,35-36H,6-7,12-13,20-21,23-24H2,(H,51,53)(H,52,54)/t35-,36-/m0/s1
InChIKeyTVUXBLVNXZWKBG-ZPGRZCPFSA-N
XLogP9.87
TPSA125.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.81
LogP ≤ 59.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[2-(trifluoromethoxy)phenyl]-1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-[2-[2-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethoxy)phenyl]-1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-[2-[2-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[2-(trifluoromethoxy)phenyl]-1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-[2-[2-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone (CID 58079235) is 2-[2-(trifluoromethoxy)phenyl]-1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-[2-[2-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[2-(trifluoromethoxy)phenyl]-1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-[2-[2-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[2-(trifluoromethoxy)phenyl]-1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-[2-[2-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone is O=C(Cc1ccccc1OC(F)(F)F)N1CCC[C@H]1c1ncc(-c2ccc(Oc3cccc(-c4cnc([C@@H]5CCCN5C(=O)Cc5ccccc5OC(F)(F)F)[nH]4)c3)cc2)[nH]1.
What is the InChIKey of 2-[2-(trifluoromethoxy)phenyl]-1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-[2-[2-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is TVUXBLVNXZWKBG-ZPGRZCPFSA-N. The full InChI is InChI=1S/C44H38F6N6O5/c45-43(46,47)60-37-14-3-1-8-29(37)23-39(57)55-20-6-12-35(55)41-51-25-33(53-41)27-16-18-31(19-17-27)59-32-11-5-10-28(22-32)34-26-52-42(54-34)36-13-7-21-56(36)40(58)24-30-9-2-4-15-38(30)61-44(48,49)50/h1-5,8-11,14-19,22,25-26,35-36H,6-7,12-13,20-21,23-24H2,(H,51,53)(H,52,54)/t35-,36-/m0/s1.
What are the key properties of 2-[2-(trifluoromethoxy)phenyl]-1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-[2-[2-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?
2-[2-(trifluoromethoxy)phenyl]-1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-[2-[2-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 844.81 g/mol, XLogP of 9.87, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethoxy)phenyl]-1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-[2-[2-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 58079235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).