6-[(2R,5R)-1-[3,5-difluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole

C38H41F5N8 — CID 66630015

IUPAC6-[(2R,5R)-1-[3,5-difluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
SMILESFc1cc(N2[C@@H](c3ccc4nc([C@@H]5CCCN5)[nH]c4c3)CC[C@@H]2c2ccc3nc([C@@H]4CCCN4)[nH]c3c2)cc(F)c1N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C38H41F5N8/c39-25-19-24(20-26(40)35(25)50-15-11-23(12-16-50)38(41,42)43)51-33(21-5-7-27-31(17-21)48-36(46-27)29-3-1-13-44-29)9-10-34(51)22-6-8-28-32(18-22)49-37(47-28)30-4-2-14-45-30/h5-8,17-20,23,29-30,33-34,44-45H,1-4,9-16H2,(H,46,48)(H,47,49)/t29-,30-,33+,34+/m0/s1
InChIKeyMTSXPUNYDGZWJQ-XITCCLNHSA-N
MW704.79 g/mol
LogP8.43
Rot. Bonds6

About 6-[(2R,5R)-1-[3,5-difluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole

6-[(2R,5R)-1-[3,5-difluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole (PubChem CID 66630015) has the molecular formula C38H41F5N8 and a molecular weight of 704.79 g/mol. Its IUPAC name is 6-[(2R,5R)-1-[3,5-difluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name6-[(2R,5R)-1-[3,5-difluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
PubChem CID66630015
Molecular FormulaC38H41F5N8
Molecular Weight704.79 g/mol
Exact Mass704.34
IUPAC Name6-[(2R,5R)-1-[3,5-difluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
SMILESFc1cc(N2[C@@H](c3ccc4nc([C@@H]5CCCN5)[nH]c4c3)CC[C@@H]2c2ccc3nc([C@@H]4CCCN4)[nH]c3c2)cc(F)c1N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C38H41F5N8/c39-25-19-24(20-26(40)35(25)50-15-11-23(12-16-50)38(41,42)43)51-33(21-5-7-27-31(17-21)48-36(46-27)29-3-1-13-44-29)9-10-34(51)22-6-8-28-32(18-22)49-37(47-28)30-4-2-14-45-30/h5-8,17-20,23,29-30,33-34,44-45H,1-4,9-16H2,(H,46,48)(H,47,49)/t29-,30-,33+,34+/m0/s1
InChIKeyMTSXPUNYDGZWJQ-XITCCLNHSA-N
XLogP8.43
TPSA87.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.79
LogP ≤ 58.43
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 6-[(2R,5R)-1-[3,5-difluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole?
The IUPAC name of 6-[(2R,5R)-1-[3,5-difluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole (CID 66630015) is 6-[(2R,5R)-1-[3,5-difluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole.
What is the SMILES notation for 6-[(2R,5R)-1-[3,5-difluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole?
The canonical SMILES for 6-[(2R,5R)-1-[3,5-difluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole is Fc1cc(N2[C@@H](c3ccc4nc([C@@H]5CCCN5)[nH]c4c3)CC[C@@H]2c2ccc3nc([C@@H]4CCCN4)[nH]c3c2)cc(F)c1N1CCC(C(F)(F)F)CC1.
What is the InChIKey of 6-[(2R,5R)-1-[3,5-difluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole?
The InChIKey is MTSXPUNYDGZWJQ-XITCCLNHSA-N. The full InChI is InChI=1S/C38H41F5N8/c39-25-19-24(20-26(40)35(25)50-15-11-23(12-16-50)38(41,42)43)51-33(21-5-7-27-31(17-21)48-36(46-27)29-3-1-13-44-29)9-10-34(51)22-6-8-28-32(18-22)49-37(47-28)30-4-2-14-45-30/h5-8,17-20,23,29-30,33-34,44-45H,1-4,9-16H2,(H,46,48)(H,47,49)/t29-,30-,33+,34+/m0/s1.
What are the key properties of 6-[(2R,5R)-1-[3,5-difluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole?
6-[(2R,5R)-1-[3,5-difluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole has a molecular weight of 704.79 g/mol, XLogP of 8.43, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,5R)-1-[3,5-difluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole is sourced from PubChem (CID 66630015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).