tert-butyl 4-[2-[4,6-bis(trifluoromethyl)-1H-benzimidazol-2-yl]acetyl]piperazine-1-carboxylate

C20H22F6N4O3 — CID 88924631

IUPACtert-butyl 4-[2-[4,6-bis(trifluoromethyl)-1H-benzimidazol-2-yl]acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Cc2nc3c(C(F)(F)F)cc(C(F)(F)F)cc3[nH]2)CC1
InChIInChI=1S/C20H22F6N4O3/c1-18(2,3)33-17(32)30-6-4-29(5-7-30)15(31)10-14-27-13-9-11(19(21,22)23)8-12(16(13)28-14)20(24,25)26/h8-9H,4-7,10H2,1-3H3,(H,27,28)
InChIKeyVVRVCRJZCFRVOY-UHFFFAOYSA-N
MW480.41 g/mol
LogP4.22
Rot. Bonds2

About tert-butyl 4-[2-[4,6-bis(trifluoromethyl)-1H-benzimidazol-2-yl]acetyl]piperazine-1-carboxylate

tert-butyl 4-[2-[4,6-bis(trifluoromethyl)-1H-benzimidazol-2-yl]acetyl]piperazine-1-carboxylate (PubChem CID 88924631) has the molecular formula C20H22F6N4O3 and a molecular weight of 480.41 g/mol. Its IUPAC name is tert-butyl 4-[2-[4,6-bis(trifluoromethyl)-1H-benzimidazol-2-yl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4,6-bis(trifluoromethyl)-1H-benzimidazol-2-yl]acetyl]piperazine-1-carboxylate
PubChem CID88924631
Molecular FormulaC20H22F6N4O3
Molecular Weight480.41 g/mol
Exact Mass480.16
IUPAC Nametert-butyl 4-[2-[4,6-bis(trifluoromethyl)-1H-benzimidazol-2-yl]acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Cc2nc3c(C(F)(F)F)cc(C(F)(F)F)cc3[nH]2)CC1
InChIInChI=1S/C20H22F6N4O3/c1-18(2,3)33-17(32)30-6-4-29(5-7-30)15(31)10-14-27-13-9-11(19(21,22)23)8-12(16(13)28-14)20(24,25)26/h8-9H,4-7,10H2,1-3H3,(H,27,28)
InChIKeyVVRVCRJZCFRVOY-UHFFFAOYSA-N
XLogP4.22
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.41
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[[4,6-bis(trifluoromethyl)-1H-benzimidazol-2-yl]methylamino]-2-oxoethyl]carbamate
CID 86724847
tert-butyl (2R)-2-[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 90261861
tert-butyl 4-[2-(3-chloropyrazin-2-yl)acetyl]piperazine-1-carboxylate
CID 58347920
tert-butyl 4-[2-(3-ethenyl-4-fluorophenyl)acetyl]piperazine-1-carboxylate
CID 176516106
tert-butyl 4-(2-naphthalen-2-ylacetyl)piperazine-1-carboxylate
CID 140993282
tert-butyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 118378621
tert-butyl 4-[[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboxylate
CID 54773255
tert-butyl 4-[2-(acetyloxymethyl)-1H-benzimidazol-4-yl]piperazine-1-carboxylate
CID 59666040
tert-butyl 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-(fluoromethyl)piperidine-1-carboxylate
CID 178042373
tert-butyl 4-[2-(5-bromo-3-pyridinyl)acetyl]piperazine-1-carboxylate
CID 169488557
2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)benzoic acid
CID 134348857
tert-butyl 4-(2-aminoacetyl)piperazine-1-carboxylate;hydrochloride
CID 54759044

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4,6-bis(trifluoromethyl)-1H-benzimidazol-2-yl]acetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4,6-bis(trifluoromethyl)-1H-benzimidazol-2-yl]acetyl]piperazine-1-carboxylate (CID 88924631) is tert-butyl 4-[2-[4,6-bis(trifluoromethyl)-1H-benzimidazol-2-yl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4,6-bis(trifluoromethyl)-1H-benzimidazol-2-yl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4,6-bis(trifluoromethyl)-1H-benzimidazol-2-yl]acetyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)Cc2nc3c(C(F)(F)F)cc(C(F)(F)F)cc3[nH]2)CC1.
What is the InChIKey of tert-butyl 4-[2-[4,6-bis(trifluoromethyl)-1H-benzimidazol-2-yl]acetyl]piperazine-1-carboxylate?
The InChIKey is VVRVCRJZCFRVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F6N4O3/c1-18(2,3)33-17(32)30-6-4-29(5-7-30)15(31)10-14-27-13-9-11(19(21,22)23)8-12(16(13)28-14)20(24,25)26/h8-9H,4-7,10H2,1-3H3,(H,27,28).
What are the key properties of tert-butyl 4-[2-[4,6-bis(trifluoromethyl)-1H-benzimidazol-2-yl]acetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[4,6-bis(trifluoromethyl)-1H-benzimidazol-2-yl]acetyl]piperazine-1-carboxylate has a molecular weight of 480.41 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4,6-bis(trifluoromethyl)-1H-benzimidazol-2-yl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 88924631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).