[(3R)-1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone

C21H20F3N3O — CID 30853529

IUPAC[(3R)-1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1)[C@@H]1CCCN(Cc2nc3ccccc3[nH]2)C1
InChIInChI=1S/C21H20F3N3O/c22-21(23,24)16-7-3-5-14(11-16)20(28)15-6-4-10-27(12-15)13-19-25-17-8-1-2-9-18(17)26-19/h1-3,5,7-9,11,15H,4,6,10,12-13H2,(H,25,26)/t15-/m1/s1
InChIKeyFQPNSEHHOMCZDP-OAHLLOKOSA-N
MW387.41 g/mol
LogP4.68
Rot. Bonds4

About [(3R)-1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone

[(3R)-1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 30853529) has the molecular formula C21H20F3N3O and a molecular weight of 387.41 g/mol. Its IUPAC name is [(3R)-1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(3R)-1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID30853529
Molecular FormulaC21H20F3N3O
Molecular Weight387.41 g/mol
Exact Mass387.16
IUPAC Name[(3R)-1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1)[C@@H]1CCCN(Cc2nc3ccccc3[nH]2)C1
InChIInChI=1S/C21H20F3N3O/c22-21(23,24)16-7-3-5-14(11-16)20(28)15-6-4-10-27(12-15)13-19-25-17-8-1-2-9-18(17)26-19/h1-3,5,7-9,11,15H,4,6,10,12-13H2,(H,25,26)/t15-/m1/s1
InChIKeyFQPNSEHHOMCZDP-OAHLLOKOSA-N
XLogP4.68
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione
CID 95455940
[1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 45236227
[1-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 45195099
[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 45243704
[1-(2-pyridin-2-ylethyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 72906775
[(3R)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 42458728
3-[(3S)-1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 42513881
1-[4-[[3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 45188337
[(3S)-1-cyclobutylpiperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 25456675
2-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]methyl]-1H-benzimidazole
CID 46981222
4-[(3S)-1-(1H-benzimidazol-2-ylmethyl)pyrrolidin-3-yl]benzoic acid
CID 95729737
[(3S)-1-(furan-3-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 42392398

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(3R)-1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 30853529) is [(3R)-1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(3R)-1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(3R)-1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone is O=C(c1cccc(C(F)(F)F)c1)[C@@H]1CCCN(Cc2nc3ccccc3[nH]2)C1.
What is the InChIKey of [(3R)-1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is FQPNSEHHOMCZDP-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H20F3N3O/c22-21(23,24)16-7-3-5-14(11-16)20(28)15-6-4-10-27(12-15)13-19-25-17-8-1-2-9-18(17)26-19/h1-3,5,7-9,11,15H,4,6,10,12-13H2,(H,25,26)/t15-/m1/s1.
What are the key properties of [(3R)-1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone?
[(3R)-1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 387.41 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 30853529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).