2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetic acid

C23H24F3N3O3 — CID 125416876

IUPAC2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(Cc2ccccc2OC(F)(F)F)C[C@@H]1Cc1nc2ccccc2[nH]1
InChIInChI=1S/C23H24F3N3O3/c24-23(25,26)32-20-8-4-1-5-16(20)13-29-10-9-15(12-22(30)31)17(14-29)11-21-27-18-6-2-3-7-19(18)28-21/h1-8,15,17H,9-14H2,(H,27,28)(H,30,31)/t15-,17-/m0/s1
InChIKeyCDEXDUBYZNRWGR-RDJZCZTQSA-N
MW447.46 g/mol
LogP4.62
Rot. Bonds7

About 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetic acid

2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetic acid (PubChem CID 125416876) has the molecular formula C23H24F3N3O3 and a molecular weight of 447.46 g/mol. Its IUPAC name is 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetic acid
PubChem CID125416876
Molecular FormulaC23H24F3N3O3
Molecular Weight447.46 g/mol
Exact Mass447.18
IUPAC Name2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(Cc2ccccc2OC(F)(F)F)C[C@@H]1Cc1nc2ccccc2[nH]1
InChIInChI=1S/C23H24F3N3O3/c24-23(25,26)32-20-8-4-1-5-16(20)13-29-10-9-15(12-22(30)31)17(14-29)11-21-27-18-6-2-3-7-19(18)28-21/h1-8,15,17H,9-14H2,(H,27,28)(H,30,31)/t15-,17-/m0/s1
InChIKeyCDEXDUBYZNRWGR-RDJZCZTQSA-N
XLogP4.62
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetic 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

2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid;hydrochloride
CID 146118493
2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-[(3-fluorophenyl)methyl]piperidin-4-yl]acetic acid;hydrochloride
CID 146118487
2-[1-[(2-hydroxyphenyl)methyl]-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 162875721
2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-methylpiperidin-4-yl]acetic acid;hydrochloride
CID 172884192
2-[1-benzyl-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 162799248
2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-(cyclohexanecarbonyl)piperidin-4-yl]acetic acid
CID 125418732
2-[(3R,4S)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-(pyridin-2-ylmethyl)piperidin-4-yl]acetic acid
CID 125416975
2-[3-(1H-benzimidazol-2-ylmethyl)-1-(4-methoxybenzoyl)piperidin-4-yl]acetic acid
CID 162799605
2-[(3R,4S)-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid;hydrochloride
CID 146118536
2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-(4-chlorobenzoyl)piperidin-4-yl]acetic acid
CID 125418739
2-[(3R,4S)-1-[(3-fluorophenyl)methyl]-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 125417680
2-[(3R,4S)-1-(2,2-dimethylpropyl)-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid;hydrochloride
CID 146118532

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetic acid (CID 125416876) is 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetic acid is O=C(O)C[C@@H]1CCN(Cc2ccccc2OC(F)(F)F)C[C@@H]1Cc1nc2ccccc2[nH]1.
What is the InChIKey of 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetic acid?
The InChIKey is CDEXDUBYZNRWGR-RDJZCZTQSA-N. The full InChI is InChI=1S/C23H24F3N3O3/c24-23(25,26)32-20-8-4-1-5-16(20)13-29-10-9-15(12-22(30)31)17(14-29)11-21-27-18-6-2-3-7-19(18)28-21/h1-8,15,17H,9-14H2,(H,27,28)(H,30,31)/t15-,17-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetic acid has a molecular weight of 447.46 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 125416876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).