1-[(3R)-hexan-3-yl]-6-propan-2-yloxy-2-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxylic acid

C25H29F3N2O4 — CID 145226584

IUPAC1-[(3R)-hexan-3-yl]-6-propan-2-yloxy-2-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxylic acid
SMILESCCC[C@@H](CC)n1c(Cc2ccc(OC(F)(F)F)cc2)nc2cc(C(=O)O)c(OC(C)C)cc21
InChIInChI=1S/C25H29F3N2O4/c1-5-7-17(6-2)30-21-14-22(33-15(3)4)19(24(31)32)13-20(21)29-23(30)12-16-8-10-18(11-9-16)34-25(26,27)28/h8-11,13-15,17H,5-7,12H2,1-4H3,(H,31,32)/t17-/m1/s1
InChIKeyHFNURCMAHRALTR-QGZVFWFLSA-N
MW478.51 g/mol
LogP6.76
Rot. Bonds10

About 1-[(3R)-hexan-3-yl]-6-propan-2-yloxy-2-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxylic acid

1-[(3R)-hexan-3-yl]-6-propan-2-yloxy-2-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 145226584) has the molecular formula C25H29F3N2O4 and a molecular weight of 478.51 g/mol. Its IUPAC name is 1-[(3R)-hexan-3-yl]-6-propan-2-yloxy-2-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(3R)-hexan-3-yl]-6-propan-2-yloxy-2-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxylic acid
PubChem CID145226584
Molecular FormulaC25H29F3N2O4
Molecular Weight478.51 g/mol
Exact Mass478.21
IUPAC Name1-[(3R)-hexan-3-yl]-6-propan-2-yloxy-2-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxylic acid
SMILESCCC[C@@H](CC)n1c(Cc2ccc(OC(F)(F)F)cc2)nc2cc(C(=O)O)c(OC(C)C)cc21
InChIInChI=1S/C25H29F3N2O4/c1-5-7-17(6-2)30-21-14-22(33-15(3)4)19(24(31)32)13-20(21)29-23(30)12-16-8-10-18(11-9-16)34-25(26,27)28/h8-11,13-15,17H,5-7,12H2,1-4H3,(H,31,32)/t17-/m1/s1
InChIKeyHFNURCMAHRALTR-QGZVFWFLSA-N
XLogP6.76
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.51
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-hexan-3-yl]-6-propan-2-yloxy-2-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-[(3R)-hexan-3-yl]-6-propan-2-yloxy-2-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxylic acid (CID 145226584) is 1-[(3R)-hexan-3-yl]-6-propan-2-yloxy-2-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-[(3R)-hexan-3-yl]-6-propan-2-yloxy-2-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-[(3R)-hexan-3-yl]-6-propan-2-yloxy-2-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxylic acid is CCC[C@@H](CC)n1c(Cc2ccc(OC(F)(F)F)cc2)nc2cc(C(=O)O)c(OC(C)C)cc21.
What is the InChIKey of 1-[(3R)-hexan-3-yl]-6-propan-2-yloxy-2-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is HFNURCMAHRALTR-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H29F3N2O4/c1-5-7-17(6-2)30-21-14-22(33-15(3)4)19(24(31)32)13-20(21)29-23(30)12-16-8-10-18(11-9-16)34-25(26,27)28/h8-11,13-15,17H,5-7,12H2,1-4H3,(H,31,32)/t17-/m1/s1.
What are the key properties of 1-[(3R)-hexan-3-yl]-6-propan-2-yloxy-2-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxylic acid?
1-[(3R)-hexan-3-yl]-6-propan-2-yloxy-2-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 478.51 g/mol, XLogP of 6.76, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-hexan-3-yl]-6-propan-2-yloxy-2-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 145226584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).