1-[4-[(2R,5R)-2,5-bis[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine

C47H50F2N8 — CID 66629367

IUPAC1-[4-[(2R,5R)-2,5-bis[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine
SMILESFc1cc(N2[C@@H](c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)CC[C@@H]2c2ccc(-c3cnc([C@@H]4CCCN4)[nH]3)cc2)cc(F)c1N1CCC(c2ccccc2)CC1
InChIInChI=1S/C47H50F2N8/c48-37-26-36(27-38(49)45(37)56-24-20-31(21-25-56)30-6-2-1-3-7-30)57-43(34-14-10-32(11-15-34)41-28-52-46(54-41)39-8-4-22-50-39)18-19-44(57)35-16-12-33(13-17-35)42-29-53-47(55-42)40-9-5-23-51-40/h1-3,6-7,10-17,26-29,31,39-40,43-44,50-51H,4-5,8-9,18-25H2,(H,52,54)(H,53,55)/t39-,40-,43+,44+/m0/s1
InChIKeyNXGSIJCJZJVCKV-XCIZVNRNSA-N
MW764.97 g/mol
LogP10.06
Rot. Bonds9

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

1-[4-[(2R,5R)-2,5-bis[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine (PubChem CID 66629367) has the molecular formula C47H50F2N8 and a molecular weight of 764.97 g/mol. Its IUPAC name is 1-[4-[(2R,5R)-2,5-bis[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine.

Molecular Properties

Compound Name1-[4-[(2R,5R)-2,5-bis[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine
PubChem CID66629367
Molecular FormulaC47H50F2N8
Molecular Weight764.97 g/mol
Exact Mass764.41
IUPAC Name1-[4-[(2R,5R)-2,5-bis[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine
SMILESFc1cc(N2[C@@H](c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)CC[C@@H]2c2ccc(-c3cnc([C@@H]4CCCN4)[nH]3)cc2)cc(F)c1N1CCC(c2ccccc2)CC1
InChIInChI=1S/C47H50F2N8/c48-37-26-36(27-38(49)45(37)56-24-20-31(21-25-56)30-6-2-1-3-7-30)57-43(34-14-10-32(11-15-34)41-28-52-46(54-41)39-8-4-22-50-39)18-19-44(57)35-16-12-33(13-17-35)42-29-53-47(55-42)40-9-5-23-51-40/h1-3,6-7,10-17,26-29,31,39-40,43-44,50-51H,4-5,8-9,18-25H2,(H,52,54)(H,53,55)/t39-,40-,43+,44+/m0/s1
InChIKeyNXGSIJCJZJVCKV-XCIZVNRNSA-N
XLogP10.06
TPSA87.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.97
LogP ≤ 510.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R,5R)-2,5-bis[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine?
The IUPAC name of 1-[4-[(2R,5R)-2,5-bis[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine (CID 66629367) is 1-[4-[(2R,5R)-2,5-bis[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine.
What is the SMILES notation for 1-[4-[(2R,5R)-2,5-bis[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine?
The canonical SMILES for 1-[4-[(2R,5R)-2,5-bis[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine is Fc1cc(N2[C@@H](c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)CC[C@@H]2c2ccc(-c3cnc([C@@H]4CCCN4)[nH]3)cc2)cc(F)c1N1CCC(c2ccccc2)CC1.
What is the InChIKey of 1-[4-[(2R,5R)-2,5-bis[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine?
The InChIKey is NXGSIJCJZJVCKV-XCIZVNRNSA-N. The full InChI is InChI=1S/C47H50F2N8/c48-37-26-36(27-38(49)45(37)56-24-20-31(21-25-56)30-6-2-1-3-7-30)57-43(34-14-10-32(11-15-34)41-28-52-46(54-41)39-8-4-22-50-39)18-19-44(57)35-16-12-33(13-17-35)42-29-53-47(55-42)40-9-5-23-51-40/h1-3,6-7,10-17,26-29,31,39-40,43-44,50-51H,4-5,8-9,18-25H2,(H,52,54)(H,53,55)/t39-,40-,43+,44+/m0/s1.
What are the key properties of 1-[4-[(2R,5R)-2,5-bis[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine?
1-[4-[(2R,5R)-2,5-bis[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine has a molecular weight of 764.97 g/mol, XLogP of 10.06, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R,5R)-2,5-bis[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine is sourced from PubChem (CID 66629367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).