(2R)-1-[(4S)-4-fluoro-2-[5-[4-[4-[2-[(4S)-4-fluoro-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone

C52H56F2N8O2 — CID 91234030

IUPAC(2R)-1-[(4S)-4-fluoro-2-[5-[4-[4-[2-[(4S)-4-fluoro-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone
SMILESO=C([C@@H](c1ccccc1)N1CCCCC1)N1C[C@@H](F)CC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5C[C@H](F)CN5C(=O)[C@@H](c5ccccc5)N5CCCCC5)[nH]4)cc3)cc2)[nH]1
InChIInChI=1S/C52H56F2N8O2/c53-41-29-45(61(33-41)51(63)47(39-13-5-1-6-14-39)59-25-9-3-10-26-59)49-55-31-43(57-49)37-21-17-35(18-22-37)36-19-23-38(24-20-36)44-32-56-50(58-44)46-30-42(54)34-62(46)52(64)48(40-15-7-2-8-16-40)60-27-11-4-12-28-60/h1-2,5-8,13-24,31-32,41-42,45-48H,3-4,9-12,25-30,33-34H2,(H,55,57)(H,56,58)/t41-,42-,45?,46?,47+,48+/m0/s1
InChIKeyJCMKFTURXQEBOI-NSBFJCMRSA-N
MW863.07 g/mol
LogP9.81
Rot. Bonds11

About (2R)-1-[(4S)-4-fluoro-2-[5-[4-[4-[2-[(4S)-4-fluoro-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone

(2R)-1-[(4S)-4-fluoro-2-[5-[4-[4-[2-[(4S)-4-fluoro-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone (PubChem CID 91234030) has the molecular formula C52H56F2N8O2 and a molecular weight of 863.07 g/mol. Its IUPAC name is (2R)-1-[(4S)-4-fluoro-2-[5-[4-[4-[2-[(4S)-4-fluoro-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone.

Molecular Properties

Compound Name(2R)-1-[(4S)-4-fluoro-2-[5-[4-[4-[2-[(4S)-4-fluoro-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone
PubChem CID91234030
Molecular FormulaC52H56F2N8O2
Molecular Weight863.07 g/mol
Exact Mass862.45
IUPAC Name(2R)-1-[(4S)-4-fluoro-2-[5-[4-[4-[2-[(4S)-4-fluoro-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone
SMILESO=C([C@@H](c1ccccc1)N1CCCCC1)N1C[C@@H](F)CC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5C[C@H](F)CN5C(=O)[C@@H](c5ccccc5)N5CCCCC5)[nH]4)cc3)cc2)[nH]1
InChIInChI=1S/C52H56F2N8O2/c53-41-29-45(61(33-41)51(63)47(39-13-5-1-6-14-39)59-25-9-3-10-26-59)49-55-31-43(57-49)37-21-17-35(18-22-37)36-19-23-38(24-20-36)44-32-56-50(58-44)46-30-42(54)34-62(46)52(64)48(40-15-7-2-8-16-40)60-27-11-4-12-28-60/h1-2,5-8,13-24,31-32,41-42,45-48H,3-4,9-12,25-30,33-34H2,(H,55,57)(H,56,58)/t41-,42-,45?,46?,47+,48+/m0/s1
InChIKeyJCMKFTURXQEBOI-NSBFJCMRSA-N
XLogP9.81
TPSA104.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.07
LogP ≤ 59.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-1-[(4S)-4-fluoro-2-[5-[4-[4-[2-[(4S)-4-fluoro-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(4S)-4-fluoro-2-[5-[4-[4-[2-[(4S)-4-fluoro-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone?
The IUPAC name of (2R)-1-[(4S)-4-fluoro-2-[5-[4-[4-[2-[(4S)-4-fluoro-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone (CID 91234030) is (2R)-1-[(4S)-4-fluoro-2-[5-[4-[4-[2-[(4S)-4-fluoro-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone.
What is the SMILES notation for (2R)-1-[(4S)-4-fluoro-2-[5-[4-[4-[2-[(4S)-4-fluoro-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone?
The canonical SMILES for (2R)-1-[(4S)-4-fluoro-2-[5-[4-[4-[2-[(4S)-4-fluoro-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone is O=C([C@@H](c1ccccc1)N1CCCCC1)N1C[C@@H](F)CC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5C[C@H](F)CN5C(=O)[C@@H](c5ccccc5)N5CCCCC5)[nH]4)cc3)cc2)[nH]1.
What is the InChIKey of (2R)-1-[(4S)-4-fluoro-2-[5-[4-[4-[2-[(4S)-4-fluoro-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone?
The InChIKey is JCMKFTURXQEBOI-NSBFJCMRSA-N. The full InChI is InChI=1S/C52H56F2N8O2/c53-41-29-45(61(33-41)51(63)47(39-13-5-1-6-14-39)59-25-9-3-10-26-59)49-55-31-43(57-49)37-21-17-35(18-22-37)36-19-23-38(24-20-36)44-32-56-50(58-44)46-30-42(54)34-62(46)52(64)48(40-15-7-2-8-16-40)60-27-11-4-12-28-60/h1-2,5-8,13-24,31-32,41-42,45-48H,3-4,9-12,25-30,33-34H2,(H,55,57)(H,56,58)/t41-,42-,45?,46?,47+,48+/m0/s1.
What are the key properties of (2R)-1-[(4S)-4-fluoro-2-[5-[4-[4-[2-[(4S)-4-fluoro-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone?
(2R)-1-[(4S)-4-fluoro-2-[5-[4-[4-[2-[(4S)-4-fluoro-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone has a molecular weight of 863.07 g/mol, XLogP of 9.81, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(4S)-4-fluoro-2-[5-[4-[4-[2-[(4S)-4-fluoro-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone is sourced from PubChem (CID 91234030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).