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

C27H31ClF3N5O2 — CID 123165053

IUPAC[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-piperidin-2-ylmethanone
SMILESCC(c1ccc(Cl)cc1C(F)(F)F)n1cnc2ccc(N3CCN(C(=O)C4CCCCN4)[C@H](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?/m0/s1
InChIKeySEBYPKDERVTNLJ-QOALBKQRSA-N
MW550.03 g/mol
LogP4.47
Rot. Bonds5

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

[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-piperidin-2-ylmethanone (PubChem CID 123165053) has the molecular formula C27H31ClF3N5O2 and a molecular weight of 550.03 g/mol. Its IUPAC name is [(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-piperidin-2-ylmethanone.

Molecular Properties

Compound Name[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-piperidin-2-ylmethanone
PubChem CID123165053
Molecular FormulaC27H31ClF3N5O2
Molecular Weight550.03 g/mol
Exact Mass549.21
IUPAC Name[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-piperidin-2-ylmethanone
SMILESCC(c1ccc(Cl)cc1C(F)(F)F)n1cnc2ccc(N3CCN(C(=O)C4CCCCN4)[C@H](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?/m0/s1
InChIKeySEBYPKDERVTNLJ-QOALBKQRSA-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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Related Compounds

8-(4-Chlorophenyl)-6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one
CID 139552426
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(3-methylbenzimidazol-5-yl)amino]acetamide
CID 117835402
(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[[1-(2-hydroxyethyl)benzimidazol-5-yl]amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoic acid
CID 118945527
[4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 71581610
[(2S)-4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone
CID 71581670
[4-[3-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(trifluoromethyl)benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone
CID 71581672
[4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone
CID 71581673
[4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 71581875
((R)-4-(1-((R)-1-(4-chloro-2-fluorophenyl)ethyl)-1H-benzo[d]imidazol-6-yl)-2-methylpiperazin-1-yl)((R)-pyrrolidin-2-yl)methanone
CID 71582012
(1-aminocyclopentyl)-[(2R)-4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]methanone
CID 71582013
[(3S)-4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]-3-methylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 71582076
((R)-4-(1-((R)-1-(4-chloro-2-(trifluoromethyl)phenyl)ethyl)-1H-benzo[d]imidazol-6-yl)-2-methylpiperazin-1-yl)((R)-pyrrolidin-2-yl)methanone
CID 71582151

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-piperidin-2-ylmethanone?
The IUPAC name of [(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-piperidin-2-ylmethanone (CID 123165053) is [(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-piperidin-2-ylmethanone.
What is the SMILES notation for [(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-piperidin-2-ylmethanone?
The canonical SMILES for [(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-piperidin-2-ylmethanone is CC(c1ccc(Cl)cc1C(F)(F)F)n1cnc2ccc(N3CCN(C(=O)C4CCCCN4)[C@H](CO)C3)cc21.
What is the InChIKey of [(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-piperidin-2-ylmethanone?
The InChIKey is SEBYPKDERVTNLJ-QOALBKQRSA-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?/m0/s1.
What are the key properties of [(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-piperidin-2-ylmethanone?
[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-piperidin-2-ylmethanone 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 [(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-piperidin-2-ylmethanone is sourced from PubChem (CID 123165053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).