[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone

C27H31ClF3N5O2 — CID 130444295

IUPAC[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone
SMILESCC(c1ccc(Cl)cc1C(F)(F)F)n1cnc2ccc(N3CCN(C(=O)[C@H]4CCCCN4)C(CO)C3)cc21
InChIInChI=1S/C27H31ClF3N5O2/c1-17(21-7-5-18(28)12-22(21)27(29,30)31)36-16-33-23-8-6-19(13-25(23)36)34-10-11-35(20(14-34)15-37)26(38)24-4-2-3-9-32-24/h5-8,12-13,16-17,20,24,32,37H,2-4,9-11,14-15H2,1H3/t17?,20?,24-/m1/s1
InChIKeySEBYPKDERVTNLJ-HOOCXSQJSA-N
MW550.03 g/mol
LogP4.47
Rot. Bonds5

About [4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone

[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone (PubChem CID 130444295) has the molecular formula C27H31ClF3N5O2 and a molecular weight of 550.03 g/mol. Its IUPAC name is [4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone.

Molecular Properties

Compound Name[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone
PubChem CID130444295
Molecular FormulaC27H31ClF3N5O2
Molecular Weight550.03 g/mol
Exact Mass549.21
IUPAC Name[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone
SMILESCC(c1ccc(Cl)cc1C(F)(F)F)n1cnc2ccc(N3CCN(C(=O)[C@H]4CCCCN4)C(CO)C3)cc21
InChIInChI=1S/C27H31ClF3N5O2/c1-17(21-7-5-18(28)12-22(21)27(29,30)31)36-16-33-23-8-6-19(13-25(23)36)34-10-11-35(20(14-34)15-37)26(38)24-4-2-3-9-32-24/h5-8,12-13,16-17,20,24,32,37H,2-4,9-11,14-15H2,1H3/t17?,20?,24-/m1/s1
InChIKeySEBYPKDERVTNLJ-HOOCXSQJSA-N
XLogP4.47
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.03
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone?
The IUPAC name of [4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone (CID 130444295) is [4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone.
What is the SMILES notation for [4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone?
The canonical SMILES for [4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone is CC(c1ccc(Cl)cc1C(F)(F)F)n1cnc2ccc(N3CCN(C(=O)[C@H]4CCCCN4)C(CO)C3)cc21.
What is the InChIKey of [4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone?
The InChIKey is SEBYPKDERVTNLJ-HOOCXSQJSA-N. The full InChI is InChI=1S/C27H31ClF3N5O2/c1-17(21-7-5-18(28)12-22(21)27(29,30)31)36-16-33-23-8-6-19(13-25(23)36)34-10-11-35(20(14-34)15-37)26(38)24-4-2-3-9-32-24/h5-8,12-13,16-17,20,24,32,37H,2-4,9-11,14-15H2,1H3/t17?,20?,24-/m1/s1.
What are the key properties of [4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone?
[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone has a molecular weight of 550.03 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone is sourced from PubChem (CID 130444295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).