5-[6-(piperazin-1-ylmethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylic acid

C26H25F3N4O3S — CID 69120716

IUPAC5-[6-(piperazin-1-ylmethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylic acid
SMILESC[C@@H](Oc1cc(-n2cnc3ccc(CN4CCNCC4)cc32)sc1C(=O)O)c1ccccc1C(F)(F)F
InChIInChI=1S/C26H25F3N4O3S/c1-16(18-4-2-3-5-19(18)26(27,28)29)36-22-13-23(37-24(22)25(34)35)33-15-31-20-7-6-17(12-21(20)33)14-32-10-8-30-9-11-32/h2-7,12-13,15-16,30H,8-11,14H2,1H3,(H,34,35)/t16-/m1/s1
InChIKeyBXQWEELISWTIIV-MRXNPFEDSA-N
MW530.57 g/mol
LogP5.35
Rot. Bonds7

About 5-[6-(piperazin-1-ylmethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylic acid

5-[6-(piperazin-1-ylmethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylic acid (PubChem CID 69120716) has the molecular formula C26H25F3N4O3S and a molecular weight of 530.57 g/mol. Its IUPAC name is 5-[6-(piperazin-1-ylmethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[6-(piperazin-1-ylmethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylic acid
PubChem CID69120716
Molecular FormulaC26H25F3N4O3S
Molecular Weight530.57 g/mol
Exact Mass530.16
IUPAC Name5-[6-(piperazin-1-ylmethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylic acid
SMILESC[C@@H](Oc1cc(-n2cnc3ccc(CN4CCNCC4)cc32)sc1C(=O)O)c1ccccc1C(F)(F)F
InChIInChI=1S/C26H25F3N4O3S/c1-16(18-4-2-3-5-19(18)26(27,28)29)36-22-13-23(37-24(22)25(34)35)33-15-31-20-7-6-17(12-21(20)33)14-32-10-8-30-9-11-32/h2-7,12-13,15-16,30H,8-11,14H2,1H3,(H,34,35)/t16-/m1/s1
InChIKeyBXQWEELISWTIIV-MRXNPFEDSA-N
XLogP5.35
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.57
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[6-(piperazin-1-ylmethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(6-((4-Methyl-1-piperazinyl)methyl)-1H-benzimidazol-1-yl)-3-((1R)-1-(2-(trifluoromethyl)phenyl)ethoxy)-2-thiophenecarboxamide
CID 15983966
GW843682X
CID 9826308
5-(6-methanesulfonyl-1H-1,3-benzodiazol-1-yl)-3-{[2-(trifluoromethyl)phenyl]methoxy}thiophene-2-carboxamide
CID 10074495
5-(6-methoxy-1H-1,3-benzodiazol-1-yl)-3-{[2-(trifluoromethyl)phenyl]methoxy}thiophene-2-carboxamide
CID 10253033
5-(1H-Benzimidazol-1-yl)-3-{[2-(trifluoromethyl)benzyl]oxy}thiophene-2-carboxamide
CID 10409707
5-[6-(4-Piperidinyloxy)-1H-benzimidazol-1-yl]-3-({(1R)-1-[2-(trifluoromethyl)phenyl]ethyl}oxy)-2-thiophenecarboxamide
CID 16050921
5-{6-[(1-Methylpiperidin-4-Yl)oxy]-1h-Benzimidazol-1-Yl}-3-{(1r)-1-[2-(Trifluoromethyl)phenyl]ethoxy}thiophene-2-Carboxamide
CID 16050925
5-(1H-benzimidazol-1-yl)-3-[(4-methylbenzyl)oxy]-2-thiophenecarboxamide
CID 25190911
5-(1H-benzimidazol-1-yl)-3-benzyloxy-2-thiophenecarboxamide
CID 25263074
5-(1H-benzimidazol-1-yl)-3-[(2-methylbenzyl)oxy]-2-thiophenecarboxamide
CID 25263075
5-(1H-benzimidazol-1-yl)-3-[(3-methylbenzyl)oxy]-2-thiophenecarboxamide
CID 25263076
3-[(2-Bromophenyl)methoxy]-5-[6-(trifluoromethyl)benzimidazol-1-yl]thiophene-2-carboxamide
CID 25263088

Frequently Asked Questions

What is the IUPAC name of 5-[6-(piperazin-1-ylmethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylic acid?
The IUPAC name of 5-[6-(piperazin-1-ylmethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylic acid (CID 69120716) is 5-[6-(piperazin-1-ylmethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[6-(piperazin-1-ylmethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[6-(piperazin-1-ylmethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylic acid is C[C@@H](Oc1cc(-n2cnc3ccc(CN4CCNCC4)cc32)sc1C(=O)O)c1ccccc1C(F)(F)F.
What is the InChIKey of 5-[6-(piperazin-1-ylmethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylic acid?
The InChIKey is BXQWEELISWTIIV-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H25F3N4O3S/c1-16(18-4-2-3-5-19(18)26(27,28)29)36-22-13-23(37-24(22)25(34)35)33-15-31-20-7-6-17(12-21(20)33)14-32-10-8-30-9-11-32/h2-7,12-13,15-16,30H,8-11,14H2,1H3,(H,34,35)/t16-/m1/s1.
What are the key properties of 5-[6-(piperazin-1-ylmethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylic acid?
5-[6-(piperazin-1-ylmethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylic acid has a molecular weight of 530.57 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(piperazin-1-ylmethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylic acid is sourced from PubChem (CID 69120716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).