2-[(3R,4S)-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid;hydrochloride

C24H27ClF3N3O2 — CID 146118536

IUPAC2-[(3R,4S)-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid;hydrochloride
SMILESCc1ccc2nc(C[C@H]3CN(Cc4ccc(C(F)(F)F)cc4)CC[C@H]3CC(=O)O)[nH]c2c1.Cl
InChIInChI=1S/C24H26F3N3O2.ClH/c1-15-2-7-20-21(10-15)29-22(28-20)11-18-14-30(9-8-17(18)12-23(31)32)13-16-3-5-19(6-4-16)24(25,26)27;/h2-7,10,17-18H,8-9,11-14H2,1H3,(H,28,29)(H,31,32);1H/t17-,18-;/m0./s1
InChIKeyRRHHRJSGKRHEPY-APTPAJQOSA-N
MW481.95 g/mol
LogP5.47
Rot. Bonds6

About 2-[(3R,4S)-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid;hydrochloride

2-[(3R,4S)-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid;hydrochloride (PubChem CID 146118536) has the molecular formula C24H27ClF3N3O2 and a molecular weight of 481.95 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[(3R,4S)-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid;hydrochloride
PubChem CID146118536
Molecular FormulaC24H27ClF3N3O2
Molecular Weight481.95 g/mol
Exact Mass481.17
IUPAC Name2-[(3R,4S)-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid;hydrochloride
SMILESCc1ccc2nc(C[C@H]3CN(Cc4ccc(C(F)(F)F)cc4)CC[C@H]3CC(=O)O)[nH]c2c1.Cl
InChIInChI=1S/C24H26F3N3O2.ClH/c1-15-2-7-20-21(10-15)29-22(28-20)11-18-14-30(9-8-17(18)12-23(31)32)13-16-3-5-19(6-4-16)24(25,26)27;/h2-7,10,17-18H,8-9,11-14H2,1H3,(H,28,29)(H,31,32);1H/t17-,18-;/m0./s1
InChIKeyRRHHRJSGKRHEPY-APTPAJQOSA-N
XLogP5.47
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.95
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid;hydrochloride
CID 146118493
2-[1-[(3-fluorophenyl)methyl]-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 162799986
2-[3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(2-methylpropyl)piperidin-4-yl]acetic acid
CID 162799746
2-[3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)piperidin-4-yl]acetic acid
CID 162801473
2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-[(3-fluorophenyl)methyl]piperidin-4-yl]acetic acid;hydrochloride
CID 146118487
2-[(3R,4S)-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(propan-2-ylcarbamoyl)piperidin-4-yl]acetic acid
CID 125416778
2-[(3R,4S)-1-hexanoyl-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 125417991
2-[(3R,4S)-1-(cyclopropylmethyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 125416733
2-[(3R,4S)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-(pyridin-2-ylmethyl)piperidin-4-yl]acetic acid
CID 125416975
2-[1-(cyclohexylmethyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 163058422
2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetic acid
CID 125416876

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid;hydrochloride?
The IUPAC name of 2-[(3R,4S)-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid;hydrochloride (CID 146118536) is 2-[(3R,4S)-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[(3R,4S)-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid;hydrochloride?
The canonical SMILES for 2-[(3R,4S)-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid;hydrochloride is Cc1ccc2nc(C[C@H]3CN(Cc4ccc(C(F)(F)F)cc4)CC[C@H]3CC(=O)O)[nH]c2c1.Cl.
What is the InChIKey of 2-[(3R,4S)-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid;hydrochloride?
The InChIKey is RRHHRJSGKRHEPY-APTPAJQOSA-N. The full InChI is InChI=1S/C24H26F3N3O2.ClH/c1-15-2-7-20-21(10-15)29-22(28-20)11-18-14-30(9-8-17(18)12-23(31)32)13-16-3-5-19(6-4-16)24(25,26)27;/h2-7,10,17-18H,8-9,11-14H2,1H3,(H,28,29)(H,31,32);1H/t17-,18-;/m0./s1.
What are the key properties of 2-[(3R,4S)-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid;hydrochloride?
2-[(3R,4S)-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid;hydrochloride has a molecular weight of 481.95 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid;hydrochloride is sourced from PubChem (CID 146118536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).