[1-(4-fluorophenyl)-5-[1-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone

C33H32F2N8O — CID 67976093

IUPAC[1-(4-fluorophenyl)-5-[1-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone
SMILESO=C(c1cnn(-c2ccc(F)cc2)c1C1CCN(Cc2ccc(-c3nn[nH]n3)c(F)c2)CC1)N1CC[C@H](c2ccccc2)C1
InChIInChI=1S/C33H32F2N8O/c34-26-7-9-27(10-8-26)43-31(29(19-36-43)33(44)42-17-14-25(21-42)23-4-2-1-3-5-23)24-12-15-41(16-13-24)20-22-6-11-28(30(35)18-22)32-37-39-40-38-32/h1-11,18-19,24-25H,12-17,20-21H2,(H,37,38,39,40)/t25-/m0/s1
InChIKeyARSFPXJMTXYINT-VWLOTQADSA-N
MW594.67 g/mol
LogP5.34
Rot. Bonds7

About [1-(4-fluorophenyl)-5-[1-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone

[1-(4-fluorophenyl)-5-[1-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone (PubChem CID 67976093) has the molecular formula C33H32F2N8O and a molecular weight of 594.67 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-5-[1-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-5-[1-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone
PubChem CID67976093
Molecular FormulaC33H32F2N8O
Molecular Weight594.67 g/mol
Exact Mass594.27
IUPAC Name[1-(4-fluorophenyl)-5-[1-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone
SMILESO=C(c1cnn(-c2ccc(F)cc2)c1C1CCN(Cc2ccc(-c3nn[nH]n3)c(F)c2)CC1)N1CC[C@H](c2ccccc2)C1
InChIInChI=1S/C33H32F2N8O/c34-26-7-9-27(10-8-26)43-31(29(19-36-43)33(44)42-17-14-25(21-42)23-4-2-1-3-5-23)24-12-15-41(16-13-24)20-22-6-11-28(30(35)18-22)32-37-39-40-38-32/h1-11,18-19,24-25H,12-17,20-21H2,(H,37,38,39,40)/t25-/m0/s1
InChIKeyARSFPXJMTXYINT-VWLOTQADSA-N
XLogP5.34
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.67
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-5-[1-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone?
The IUPAC name of [1-(4-fluorophenyl)-5-[1-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone (CID 67976093) is [1-(4-fluorophenyl)-5-[1-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-(4-fluorophenyl)-5-[1-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone?
The canonical SMILES for [1-(4-fluorophenyl)-5-[1-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone is O=C(c1cnn(-c2ccc(F)cc2)c1C1CCN(Cc2ccc(-c3nn[nH]n3)c(F)c2)CC1)N1CC[C@H](c2ccccc2)C1.
What is the InChIKey of [1-(4-fluorophenyl)-5-[1-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone?
The InChIKey is ARSFPXJMTXYINT-VWLOTQADSA-N. The full InChI is InChI=1S/C33H32F2N8O/c34-26-7-9-27(10-8-26)43-31(29(19-36-43)33(44)42-17-14-25(21-42)23-4-2-1-3-5-23)24-12-15-41(16-13-24)20-22-6-11-28(30(35)18-22)32-37-39-40-38-32/h1-11,18-19,24-25H,12-17,20-21H2,(H,37,38,39,40)/t25-/m0/s1.
What are the key properties of [1-(4-fluorophenyl)-5-[1-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone?
[1-(4-fluorophenyl)-5-[1-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone has a molecular weight of 594.67 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-5-[1-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 67976093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).