1-[2,6-difluoro-4-[(2R,5R)-2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-5-yl]phenyl]pyrrolidin-1-yl]phenyl]-4-phenylpiperidine

C48H51F2N7 — CID 58032118

IUPAC1-[2,6-difluoro-4-[(2R,5R)-2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-5-yl]phenyl]pyrrolidin-1-yl]phenyl]-4-phenylpiperidine
SMILESFc1cc(N2[C@@H](c3ccc(C4=CCC([C@@H]5CCCN5)=N4)cc3)CC[C@@H]2c2ccc(-c3cnc([C@@H]4CCCN4)[nH]3)cc2)cc(F)c1N1CCC(c2ccccc2)CC1
InChIInChI=1S/C48H51F2N7/c49-38-28-37(29-39(50)47(38)56-26-22-32(23-27-56)31-6-2-1-3-7-31)57-45(35-14-10-33(11-15-35)40-18-19-42(54-40)41-8-4-24-51-41)20-21-46(57)36-16-12-34(13-17-36)44-30-53-48(55-44)43-9-5-25-52-43/h1-3,6-7,10-18,28-30,32,41,43,45-46,51-52H,4-5,8-9,19-27H2,(H,53,55)/t41-,43-,45+,46+/m0/s1
InChIKeyJXEKZNJECJCTFM-WBCZNACESA-N
MW763.98 g/mol
LogP10.18
Rot. Bonds9

About 1-[2,6-difluoro-4-[(2R,5R)-2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-5-yl]phenyl]pyrrolidin-1-yl]phenyl]-4-phenylpiperidine

1-[2,6-difluoro-4-[(2R,5R)-2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-5-yl]phenyl]pyrrolidin-1-yl]phenyl]-4-phenylpiperidine (PubChem CID 58032118) has the molecular formula C48H51F2N7 and a molecular weight of 763.98 g/mol. Its IUPAC name is 1-[2,6-difluoro-4-[(2R,5R)-2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-5-yl]phenyl]pyrrolidin-1-yl]phenyl]-4-phenylpiperidine.

Molecular Properties

Compound Name1-[2,6-difluoro-4-[(2R,5R)-2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-5-yl]phenyl]pyrrolidin-1-yl]phenyl]-4-phenylpiperidine
PubChem CID58032118
Molecular FormulaC48H51F2N7
Molecular Weight763.98 g/mol
Exact Mass763.42
IUPAC Name1-[2,6-difluoro-4-[(2R,5R)-2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-5-yl]phenyl]pyrrolidin-1-yl]phenyl]-4-phenylpiperidine
SMILESFc1cc(N2[C@@H](c3ccc(C4=CCC([C@@H]5CCCN5)=N4)cc3)CC[C@@H]2c2ccc(-c3cnc([C@@H]4CCCN4)[nH]3)cc2)cc(F)c1N1CCC(c2ccccc2)CC1
InChIInChI=1S/C48H51F2N7/c49-38-28-37(29-39(50)47(38)56-26-22-32(23-27-56)31-6-2-1-3-7-31)57-45(35-14-10-33(11-15-35)40-18-19-42(54-40)41-8-4-24-51-41)20-21-46(57)36-16-12-34(13-17-36)44-30-53-48(55-44)43-9-5-25-52-43/h1-3,6-7,10-18,28-30,32,41,43,45-46,51-52H,4-5,8-9,19-27H2,(H,53,55)/t41-,43-,45+,46+/m0/s1
InChIKeyJXEKZNJECJCTFM-WBCZNACESA-N
XLogP10.18
TPSA71.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.98
LogP ≤ 510.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 1-[2,6-difluoro-4-[(2R,5R)-2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-5-yl]phenyl]pyrrolidin-1-yl]phenyl]-4-phenylpiperidine with MolForge

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Related Compounds

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5,5'-[(2R,5R)-1-[3,5-Difluoro-4-[4-(4-fluorophenyl)-1-piperidinyl]phenyl]-2,5-pyrrolidinediyl]bis[6-fluoro-2-(2S)-2-pyrrolidinyl-1H-benzimidazole]
CID 66629958
4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-N-[(4-phenylphenyl)methyl]pyrimidin-2-amine
CID 153580273
FG-020318
CID 11261252
2-[(2S)-2,5-dihydro-1H-pyrrol-2-yl]-5-[4-[4-[2-[(2S)-2,5-dihydro-1H-pyrrol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole
CID 86577868

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-difluoro-4-[(2R,5R)-2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-5-yl]phenyl]pyrrolidin-1-yl]phenyl]-4-phenylpiperidine?
The IUPAC name of 1-[2,6-difluoro-4-[(2R,5R)-2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-5-yl]phenyl]pyrrolidin-1-yl]phenyl]-4-phenylpiperidine (CID 58032118) is 1-[2,6-difluoro-4-[(2R,5R)-2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-5-yl]phenyl]pyrrolidin-1-yl]phenyl]-4-phenylpiperidine.
What is the SMILES notation for 1-[2,6-difluoro-4-[(2R,5R)-2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-5-yl]phenyl]pyrrolidin-1-yl]phenyl]-4-phenylpiperidine?
The canonical SMILES for 1-[2,6-difluoro-4-[(2R,5R)-2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-5-yl]phenyl]pyrrolidin-1-yl]phenyl]-4-phenylpiperidine is Fc1cc(N2[C@@H](c3ccc(C4=CCC([C@@H]5CCCN5)=N4)cc3)CC[C@@H]2c2ccc(-c3cnc([C@@H]4CCCN4)[nH]3)cc2)cc(F)c1N1CCC(c2ccccc2)CC1.
What is the InChIKey of 1-[2,6-difluoro-4-[(2R,5R)-2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-5-yl]phenyl]pyrrolidin-1-yl]phenyl]-4-phenylpiperidine?
The InChIKey is JXEKZNJECJCTFM-WBCZNACESA-N. The full InChI is InChI=1S/C48H51F2N7/c49-38-28-37(29-39(50)47(38)56-26-22-32(23-27-56)31-6-2-1-3-7-31)57-45(35-14-10-33(11-15-35)40-18-19-42(54-40)41-8-4-24-51-41)20-21-46(57)36-16-12-34(13-17-36)44-30-53-48(55-44)43-9-5-25-52-43/h1-3,6-7,10-18,28-30,32,41,43,45-46,51-52H,4-5,8-9,19-27H2,(H,53,55)/t41-,43-,45+,46+/m0/s1.
What are the key properties of 1-[2,6-difluoro-4-[(2R,5R)-2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-5-yl]phenyl]pyrrolidin-1-yl]phenyl]-4-phenylpiperidine?
1-[2,6-difluoro-4-[(2R,5R)-2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-5-yl]phenyl]pyrrolidin-1-yl]phenyl]-4-phenylpiperidine has a molecular weight of 763.98 g/mol, XLogP of 10.18, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-difluoro-4-[(2R,5R)-2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-5-yl]phenyl]pyrrolidin-1-yl]phenyl]-4-phenylpiperidine is sourced from PubChem (CID 58032118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).