(6R)-6-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]piperidin-2-one

C22H29F2N5O2 — CID 11464654

IUPAC(6R)-6-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]piperidin-2-one
SMILESO=C1CCC[C@H](/C=C/[C@@H](O)C(F)(F)c2ccccc2)N1CCCCCCc1nn[nH]n1
InChIInChI=1S/C22H29F2N5O2/c23-22(24,17-9-4-3-5-10-17)19(30)15-14-18-11-8-13-21(31)29(18)16-7-2-1-6-12-20-25-27-28-26-20/h3-5,9-10,14-15,18-19,30H,1-2,6-8,11-13,16H2,(H,25,26,27,28)/b15-14+/t18-,19-/m1/s1
InChIKeyCMPZCNXCJCXZJY-AWHXWDPHSA-N
MW433.50 g/mol
LogP3.39
Rot. Bonds11

About (6R)-6-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]piperidin-2-one

(6R)-6-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]piperidin-2-one (PubChem CID 11464654) has the molecular formula C22H29F2N5O2 and a molecular weight of 433.50 g/mol. Its IUPAC name is (6R)-6-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]piperidin-2-one.

Molecular Properties

Compound Name(6R)-6-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]piperidin-2-one
PubChem CID11464654
Molecular FormulaC22H29F2N5O2
Molecular Weight433.50 g/mol
Exact Mass433.23
IUPAC Name(6R)-6-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]piperidin-2-one
SMILESO=C1CCC[C@H](/C=C/[C@@H](O)C(F)(F)c2ccccc2)N1CCCCCCc1nn[nH]n1
InChIInChI=1S/C22H29F2N5O2/c23-22(24,17-9-4-3-5-10-17)19(30)15-14-18-11-8-13-21(31)29(18)16-7-2-1-6-12-20-25-27-28-26-20/h3-5,9-10,14-15,18-19,30H,1-2,6-8,11-13,16H2,(H,25,26,27,28)/b15-14+/t18-,19-/m1/s1
InChIKeyCMPZCNXCJCXZJY-AWHXWDPHSA-N
XLogP3.39
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]piperidin-2-one?
The IUPAC name of (6R)-6-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]piperidin-2-one (CID 11464654) is (6R)-6-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]piperidin-2-one.
What is the SMILES notation for (6R)-6-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]piperidin-2-one?
The canonical SMILES for (6R)-6-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]piperidin-2-one is O=C1CCC[C@H](/C=C/[C@@H](O)C(F)(F)c2ccccc2)N1CCCCCCc1nn[nH]n1.
What is the InChIKey of (6R)-6-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]piperidin-2-one?
The InChIKey is CMPZCNXCJCXZJY-AWHXWDPHSA-N. The full InChI is InChI=1S/C22H29F2N5O2/c23-22(24,17-9-4-3-5-10-17)19(30)15-14-18-11-8-13-21(31)29(18)16-7-2-1-6-12-20-25-27-28-26-20/h3-5,9-10,14-15,18-19,30H,1-2,6-8,11-13,16H2,(H,25,26,27,28)/b15-14+/t18-,19-/m1/s1.
What are the key properties of (6R)-6-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]piperidin-2-one?
(6R)-6-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]piperidin-2-one has a molecular weight of 433.50 g/mol, XLogP of 3.39, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]piperidin-2-one is sourced from PubChem (CID 11464654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).