tert-butyl N-[2-[[4,6-bis(trifluoromethyl)-1H-benzimidazol-2-yl]methylamino]-2-oxoethyl]carbamate

C17H18F6N4O3 — CID 86724847

IUPACtert-butyl N-[2-[[4,6-bis(trifluoromethyl)-1H-benzimidazol-2-yl]methylamino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCc1nc2c(C(F)(F)F)cc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C17H18F6N4O3/c1-15(2,3)30-14(29)25-7-12(28)24-6-11-26-10-5-8(16(18,19)20)4-9(13(10)27-11)17(21,22)23/h4-5H,6-7H2,1-3H3,(H,24,28)(H,25,29)(H,26,27)
InChIKeyVXHHAOFUKGMCHC-UHFFFAOYSA-N
MW440.34 g/mol
LogP3.74
Rot. Bonds4

About tert-butyl N-[2-[[4,6-bis(trifluoromethyl)-1H-benzimidazol-2-yl]methylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[4,6-bis(trifluoromethyl)-1H-benzimidazol-2-yl]methylamino]-2-oxoethyl]carbamate (PubChem CID 86724847) has the molecular formula C17H18F6N4O3 and a molecular weight of 440.34 g/mol. Its IUPAC name is tert-butyl N-[2-[[4,6-bis(trifluoromethyl)-1H-benzimidazol-2-yl]methylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4,6-bis(trifluoromethyl)-1H-benzimidazol-2-yl]methylamino]-2-oxoethyl]carbamate
PubChem CID86724847
Molecular FormulaC17H18F6N4O3
Molecular Weight440.34 g/mol
Exact Mass440.13
IUPAC Nametert-butyl N-[2-[[4,6-bis(trifluoromethyl)-1H-benzimidazol-2-yl]methylamino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCc1nc2c(C(F)(F)F)cc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C17H18F6N4O3/c1-15(2,3)30-14(29)25-7-12(28)24-6-11-26-10-5-8(16(18,19)20)4-9(13(10)27-11)17(21,22)23/h4-5H,6-7H2,1-3H3,(H,24,28)(H,25,29)(H,26,27)
InChIKeyVXHHAOFUKGMCHC-UHFFFAOYSA-N
XLogP3.74
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.34
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[2-[4,6-bis(trifluoromethyl)-1H-benzimidazol-2-yl]acetyl]piperazine-1-carboxylate
CID 88924631
tert-butyl N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]carbamate
CID 118996720
methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazole-4-carboxylate
CID 66850078
trans-(1S,2S)-2-amino-N-[[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclohexane-1-carboxamide
CID 90261937
cis-(1S,2R)-2-amino-N-[[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclohexane-1-carboxamide
CID 90261878
tert-butyl N-[(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]carbamate
CID 22308635
tert-butyl N-[2-[[3-(hydroxymethyl)phenyl]methylamino]-2-oxoethyl]carbamate
CID 56826930
tert-butyl N-[2-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propylamino]-2-oxoethyl]carbamate
CID 71909048
tert-butyl N-[2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamate
CID 102716232
tert-butyl N-[(6-cyano-1H-benzimidazol-2-yl)methyl]carbamate
CID 118213920
tert-butyl N-[(6-ethynyl-1H-benzimidazol-2-yl)methyl]carbamate
CID 88874328
tert-butyl N-[(6-cyclopropyl-1H-benzimidazol-2-yl)methyl]carbamate
CID 144734219

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4,6-bis(trifluoromethyl)-1H-benzimidazol-2-yl]methylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4,6-bis(trifluoromethyl)-1H-benzimidazol-2-yl]methylamino]-2-oxoethyl]carbamate (CID 86724847) is tert-butyl N-[2-[[4,6-bis(trifluoromethyl)-1H-benzimidazol-2-yl]methylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4,6-bis(trifluoromethyl)-1H-benzimidazol-2-yl]methylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4,6-bis(trifluoromethyl)-1H-benzimidazol-2-yl]methylamino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)NCc1nc2c(C(F)(F)F)cc(C(F)(F)F)cc2[nH]1.
What is the InChIKey of tert-butyl N-[2-[[4,6-bis(trifluoromethyl)-1H-benzimidazol-2-yl]methylamino]-2-oxoethyl]carbamate?
The InChIKey is VXHHAOFUKGMCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F6N4O3/c1-15(2,3)30-14(29)25-7-12(28)24-6-11-26-10-5-8(16(18,19)20)4-9(13(10)27-11)17(21,22)23/h4-5H,6-7H2,1-3H3,(H,24,28)(H,25,29)(H,26,27).
What are the key properties of tert-butyl N-[2-[[4,6-bis(trifluoromethyl)-1H-benzimidazol-2-yl]methylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[4,6-bis(trifluoromethyl)-1H-benzimidazol-2-yl]methylamino]-2-oxoethyl]carbamate has a molecular weight of 440.34 g/mol, XLogP of 3.74, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4,6-bis(trifluoromethyl)-1H-benzimidazol-2-yl]methylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 86724847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).