(5S)-5-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one

C22H30F3N5O2 — CID 10127556

IUPAC(5S)-5-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one
SMILESO=C1CC[C@H](CC[C@@H](O)Cc2cccc(C(F)(F)F)c2)N1CCCCCCc1nn[nH]n1
InChIInChI=1S/C22H30F3N5O2/c23-22(24,25)17-7-5-6-16(14-17)15-19(31)11-9-18-10-12-21(32)30(18)13-4-2-1-3-8-20-26-28-29-27-20/h5-7,14,18-19,31H,1-4,8-13,15H2,(H,26,27,28,29)/t18-,19+/m0/s1
InChIKeySFUNHMMFTXMXED-RBUKOAKNSA-N
MW453.51 g/mol
LogP3.70
Rot. Bonds12

About (5S)-5-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one

(5S)-5-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one (PubChem CID 10127556) has the molecular formula C22H30F3N5O2 and a molecular weight of 453.51 g/mol. Its IUPAC name is (5S)-5-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one
PubChem CID10127556
Molecular FormulaC22H30F3N5O2
Molecular Weight453.51 g/mol
Exact Mass453.24
IUPAC Name(5S)-5-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one
SMILESO=C1CC[C@H](CC[C@@H](O)Cc2cccc(C(F)(F)F)c2)N1CCCCCCc1nn[nH]n1
InChIInChI=1S/C22H30F3N5O2/c23-22(24,25)17-7-5-6-16(14-17)15-19(31)11-9-18-10-12-21(32)30(18)13-4-2-1-3-8-20-26-28-29-27-20/h5-7,14,18-19,31H,1-4,8-13,15H2,(H,26,27,28,29)/t18-,19+/m0/s1
InChIKeySFUNHMMFTXMXED-RBUKOAKNSA-N
XLogP3.70
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[(2S)-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 10113454
5-[(3R)-4-(3-chlorophenyl)-3-hydroxybutyl]-1-(4-hydroxybutyl)pyrrolidin-2-one
CID 90870086
5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one
CID 70496016
5-(3-hydroxy-4-phenylbutyl)-1-(3-phenylpropyl)pyrrolidin-2-one
CID 141051943
7-[(2S)-2-[(3S)-3-hydroxy-4-[3-(2-methoxyethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 11464268
(5R)-5-[(Z,3R)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one
CID 122173128
5-(3-hydroxy-4-phenylbut-1-enyl)-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one
CID 53394003
(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
(6R)-6-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]piperidin-2-one
CID 11429414
ethyl 7-[2-oxo-5-[3-oxo-4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoate
CID 20801281
methyl 5-[3-[(2S)-2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
CID 69268391
7-[(2R)-2-[(3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 91560178

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one (CID 10127556) is (5S)-5-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one is O=C1CC[C@H](CC[C@@H](O)Cc2cccc(C(F)(F)F)c2)N1CCCCCCc1nn[nH]n1.
What is the InChIKey of (5S)-5-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one?
The InChIKey is SFUNHMMFTXMXED-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H30F3N5O2/c23-22(24,25)17-7-5-6-16(14-17)15-19(31)11-9-18-10-12-21(32)30(18)13-4-2-1-3-8-20-26-28-29-27-20/h5-7,14,18-19,31H,1-4,8-13,15H2,(H,26,27,28,29)/t18-,19+/m0/s1.
What are the key properties of (5S)-5-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one?
(5S)-5-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one has a molecular weight of 453.51 g/mol, XLogP of 3.70, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one is sourced from PubChem (CID 10127556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).