1H-benzimidazol-2-yl-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

C21H18F6N4O — CID 139721550

IUPAC1H-benzimidazol-2-yl-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESO=C(c1nc2ccccc2[nH]1)N1CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H18F6N4O/c22-20(23,24)14-9-13(10-15(11-14)21(25,26)27)12-30-5-7-31(8-6-30)19(32)18-28-16-3-1-2-4-17(16)29-18/h1-4,9-11H,5-8,12H2,(H,28,29)
InChIKeyFERLCPHKDHZODZ-UHFFFAOYSA-N
MW456.39 g/mol
LogP4.56
Rot. Bonds3

About 1H-benzimidazol-2-yl-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

1H-benzimidazol-2-yl-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (PubChem CID 139721550) has the molecular formula C21H18F6N4O and a molecular weight of 456.39 g/mol. Its IUPAC name is 1H-benzimidazol-2-yl-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name1H-benzimidazol-2-yl-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
PubChem CID139721550
Molecular FormulaC21H18F6N4O
Molecular Weight456.39 g/mol
Exact Mass456.14
IUPAC Name1H-benzimidazol-2-yl-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESO=C(c1nc2ccccc2[nH]1)N1CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H18F6N4O/c22-20(23,24)14-9-13(10-15(11-14)21(25,26)27)12-30-5-7-31(8-6-30)19(32)18-28-16-3-1-2-4-17(16)29-18/h1-4,9-11H,5-8,12H2,(H,28,29)
InChIKeyFERLCPHKDHZODZ-UHFFFAOYSA-N
XLogP4.56
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.39
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

aziridin-1-yl(1H-benzimidazol-2-yl)methanone
CID 45077903
1H-benzimidazol-2-yl(piperidin-1-yl)methanone
CID 12620216
3-(1H-benzimidazol-2-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 17468527
1H-indol-2-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 42572629
[6-(2,5-dihydropyridin-4-yl)-1H-benzimidazol-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 151924227
[4-[2-[3-(1H-benzimidazol-2-yl)propylamino]ethyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 56951672
1H-indazol-3-yl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 9021232
(6-piperidin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 118391340
1H-benzimidazol-2-yl-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone
CID 46909812
[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid
CID 71780606
2,2,2-trifluoro-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19329601
1H-indol-2-yl-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 9226484

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-yl-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of 1H-benzimidazol-2-yl-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (CID 139721550) is 1H-benzimidazol-2-yl-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for 1H-benzimidazol-2-yl-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for 1H-benzimidazol-2-yl-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is O=C(c1nc2ccccc2[nH]1)N1CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1H-benzimidazol-2-yl-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The InChIKey is FERLCPHKDHZODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6N4O/c22-20(23,24)14-9-13(10-15(11-14)21(25,26)27)12-30-5-7-31(8-6-30)19(32)18-28-16-3-1-2-4-17(16)29-18/h1-4,9-11H,5-8,12H2,(H,28,29).
What are the key properties of 1H-benzimidazol-2-yl-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
1H-benzimidazol-2-yl-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 456.39 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-2-yl-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 139721550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).