(1R,2R,4R)-2-methyl-4-phenoxy-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]hexanoyl]pyrrolidin-1-ium-1-carboxylic acid

C33H33F3N7O4+ — CID 57120873

IUPAC(1R,2R,4R)-2-methyl-4-phenoxy-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]hexanoyl]pyrrolidin-1-ium-1-carboxylic acid
SMILESCCCCC(C(=O)[N@@+]1(C(=O)O)C[C@H](Oc2ccccc2)C[C@H]1C)n1cnc2cc(-c3ccccc3-c3nn[nH]n3)cc(C(F)(F)F)c21
InChIInChI=1S/C33H32F3N7O4/c1-3-4-14-28(31(44)43(32(45)46)18-23(15-20(43)2)47-22-10-6-5-7-11-22)42-19-37-27-17-21(16-26(29(27)42)33(34,35)36)24-12-8-9-13-25(24)30-38-40-41-39-30/h5-13,16-17,19-20,23,28H,3-4,14-15,18H2,1-2H3,(H-,38,39,40,41,45,46)/p+1/t20-,23-,28?,43-/m1/s1
InChIKeyRFFGKQUQIPDCHF-CIYGFXHCSA-O
MW648.67 g/mol
LogP6.89
Rot. Bonds9

About (1R,2R,4R)-2-methyl-4-phenoxy-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]hexanoyl]pyrrolidin-1-ium-1-carboxylic acid

(1R,2R,4R)-2-methyl-4-phenoxy-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]hexanoyl]pyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57120873) has the molecular formula C33H33F3N7O4+ and a molecular weight of 648.67 g/mol. Its IUPAC name is (1R,2R,4R)-2-methyl-4-phenoxy-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]hexanoyl]pyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R)-2-methyl-4-phenoxy-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]hexanoyl]pyrrolidin-1-ium-1-carboxylic acid
PubChem CID57120873
Molecular FormulaC33H33F3N7O4+
Molecular Weight648.67 g/mol
Exact Mass648.25
IUPAC Name(1R,2R,4R)-2-methyl-4-phenoxy-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]hexanoyl]pyrrolidin-1-ium-1-carboxylic acid
SMILESCCCCC(C(=O)[N@@+]1(C(=O)O)C[C@H](Oc2ccccc2)C[C@H]1C)n1cnc2cc(-c3ccccc3-c3nn[nH]n3)cc(C(F)(F)F)c21
InChIInChI=1S/C33H32F3N7O4/c1-3-4-14-28(31(44)43(32(45)46)18-23(15-20(43)2)47-22-10-6-5-7-11-22)42-19-37-27-17-21(16-26(29(27)42)33(34,35)36)24-12-8-9-13-25(24)30-38-40-41-39-30/h5-13,16-17,19-20,23,28H,3-4,14-15,18H2,1-2H3,(H-,38,39,40,41,45,46)/p+1/t20-,23-,28?,43-/m1/s1
InChIKeyRFFGKQUQIPDCHF-CIYGFXHCSA-O
XLogP6.89
TPSA135.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.67
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-2-methyl-4-phenoxy-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]hexanoyl]pyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (1R,2R,4R)-2-methyl-4-phenoxy-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]hexanoyl]pyrrolidin-1-ium-1-carboxylic acid (CID 57120873) is (1R,2R,4R)-2-methyl-4-phenoxy-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]hexanoyl]pyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4R)-2-methyl-4-phenoxy-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]hexanoyl]pyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (1R,2R,4R)-2-methyl-4-phenoxy-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]hexanoyl]pyrrolidin-1-ium-1-carboxylic acid is CCCCC(C(=O)[N@@+]1(C(=O)O)C[C@H](Oc2ccccc2)C[C@H]1C)n1cnc2cc(-c3ccccc3-c3nn[nH]n3)cc(C(F)(F)F)c21.
What is the InChIKey of (1R,2R,4R)-2-methyl-4-phenoxy-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]hexanoyl]pyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is RFFGKQUQIPDCHF-CIYGFXHCSA-O. The full InChI is InChI=1S/C33H32F3N7O4/c1-3-4-14-28(31(44)43(32(45)46)18-23(15-20(43)2)47-22-10-6-5-7-11-22)42-19-37-27-17-21(16-26(29(27)42)33(34,35)36)24-12-8-9-13-25(24)30-38-40-41-39-30/h5-13,16-17,19-20,23,28H,3-4,14-15,18H2,1-2H3,(H-,38,39,40,41,45,46)/p+1/t20-,23-,28?,43-/m1/s1.
What are the key properties of (1R,2R,4R)-2-methyl-4-phenoxy-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]hexanoyl]pyrrolidin-1-ium-1-carboxylic acid?
(1R,2R,4R)-2-methyl-4-phenoxy-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]hexanoyl]pyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 648.67 g/mol, XLogP of 6.89, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-2-methyl-4-phenoxy-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]hexanoyl]pyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57120873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).