4-[4-[(2R,5R)-2,5-bis[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2,6-difluorophenyl]-2-phenylmorpholine

C42H44F2N8O — CID 66630208

IUPAC4-[4-[(2R,5R)-2,5-bis[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2,6-difluorophenyl]-2-phenylmorpholine
SMILESFc1cc(N2[C@@H](c3ccc4nc([C@@H]5CCCN5)[nH]c4c3)CC[C@@H]2c2ccc3nc([C@@H]4CCCN4)[nH]c3c2)cc(F)c1N1CCOC(c2ccccc2)C1
InChIInChI=1S/C42H44F2N8O/c43-29-22-28(23-30(44)40(29)51-18-19-53-39(24-51)25-6-2-1-3-7-25)52-37(26-10-12-31-35(20-26)49-41(47-31)33-8-4-16-45-33)14-15-38(52)27-11-13-32-36(21-27)50-42(48-32)34-9-5-17-46-34/h1-3,6-7,10-13,20-23,33-34,37-39,45-46H,4-5,8-9,14-19,24H2,(H,47,49)(H,48,50)/t33-,34-,37+,38+,39?/m0/s1
InChIKeyKBCGPVWRZBVESS-BFPHLFGESA-N
MW714.86 g/mol
LogP8.23
Rot. Bonds7

About 4-[4-[(2R,5R)-2,5-bis[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2,6-difluorophenyl]-2-phenylmorpholine

4-[4-[(2R,5R)-2,5-bis[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2,6-difluorophenyl]-2-phenylmorpholine (PubChem CID 66630208) has the molecular formula C42H44F2N8O and a molecular weight of 714.86 g/mol. Its IUPAC name is 4-[4-[(2R,5R)-2,5-bis[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2,6-difluorophenyl]-2-phenylmorpholine.

Molecular Properties

Compound Name4-[4-[(2R,5R)-2,5-bis[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2,6-difluorophenyl]-2-phenylmorpholine
PubChem CID66630208
Molecular FormulaC42H44F2N8O
Molecular Weight714.86 g/mol
Exact Mass714.36
IUPAC Name4-[4-[(2R,5R)-2,5-bis[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2,6-difluorophenyl]-2-phenylmorpholine
SMILESFc1cc(N2[C@@H](c3ccc4nc([C@@H]5CCCN5)[nH]c4c3)CC[C@@H]2c2ccc3nc([C@@H]4CCCN4)[nH]c3c2)cc(F)c1N1CCOC(c2ccccc2)C1
InChIInChI=1S/C42H44F2N8O/c43-29-22-28(23-30(44)40(29)51-18-19-53-39(24-51)25-6-2-1-3-7-25)52-37(26-10-12-31-35(20-26)49-41(47-31)33-8-4-16-45-33)14-15-38(52)27-11-13-32-36(21-27)50-42(48-32)34-9-5-17-46-34/h1-3,6-7,10-13,20-23,33-34,37-39,45-46H,4-5,8-9,14-19,24H2,(H,47,49)(H,48,50)/t33-,34-,37+,38+,39?/m0/s1
InChIKeyKBCGPVWRZBVESS-BFPHLFGESA-N
XLogP8.23
TPSA97.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.86
LogP ≤ 58.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 4-[4-[(2R,5R)-2,5-bis[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2,6-difluorophenyl]-2-phenylmorpholine?
The IUPAC name of 4-[4-[(2R,5R)-2,5-bis[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2,6-difluorophenyl]-2-phenylmorpholine (CID 66630208) is 4-[4-[(2R,5R)-2,5-bis[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2,6-difluorophenyl]-2-phenylmorpholine.
What is the SMILES notation for 4-[4-[(2R,5R)-2,5-bis[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2,6-difluorophenyl]-2-phenylmorpholine?
The canonical SMILES for 4-[4-[(2R,5R)-2,5-bis[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2,6-difluorophenyl]-2-phenylmorpholine is Fc1cc(N2[C@@H](c3ccc4nc([C@@H]5CCCN5)[nH]c4c3)CC[C@@H]2c2ccc3nc([C@@H]4CCCN4)[nH]c3c2)cc(F)c1N1CCOC(c2ccccc2)C1.
What is the InChIKey of 4-[4-[(2R,5R)-2,5-bis[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2,6-difluorophenyl]-2-phenylmorpholine?
The InChIKey is KBCGPVWRZBVESS-BFPHLFGESA-N. The full InChI is InChI=1S/C42H44F2N8O/c43-29-22-28(23-30(44)40(29)51-18-19-53-39(24-51)25-6-2-1-3-7-25)52-37(26-10-12-31-35(20-26)49-41(47-31)33-8-4-16-45-33)14-15-38(52)27-11-13-32-36(21-27)50-42(48-32)34-9-5-17-46-34/h1-3,6-7,10-13,20-23,33-34,37-39,45-46H,4-5,8-9,14-19,24H2,(H,47,49)(H,48,50)/t33-,34-,37+,38+,39?/m0/s1.
What are the key properties of 4-[4-[(2R,5R)-2,5-bis[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2,6-difluorophenyl]-2-phenylmorpholine?
4-[4-[(2R,5R)-2,5-bis[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2,6-difluorophenyl]-2-phenylmorpholine has a molecular weight of 714.86 g/mol, XLogP of 8.23, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2R,5R)-2,5-bis[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2,6-difluorophenyl]-2-phenylmorpholine is sourced from PubChem (CID 66630208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).