tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]carbamate

C21H21F4N3O2 — CID 131748710

IUPACtert-butyl N-[1-(1H-benzimidazol-2-yl)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(C(F)(F)F)cc1F)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H21F4N3O2/c1-20(2,3)30-19(29)28-17(18-26-15-6-4-5-7-16(15)27-18)10-12-8-9-13(11-14(12)22)21(23,24)25/h4-9,11,17H,10H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyAHINRJCFWNZMRX-UHFFFAOYSA-N
MW423.41 g/mol
LogP5.53
Rot. Bonds4

About tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]carbamate

tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]carbamate (PubChem CID 131748710) has the molecular formula C21H21F4N3O2 and a molecular weight of 423.41 g/mol. Its IUPAC name is tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(1H-benzimidazol-2-yl)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]carbamate
PubChem CID131748710
Molecular FormulaC21H21F4N3O2
Molecular Weight423.41 g/mol
Exact Mass423.16
IUPAC Nametert-butyl N-[1-(1H-benzimidazol-2-yl)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(C(F)(F)F)cc1F)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H21F4N3O2/c1-20(2,3)30-19(29)28-17(18-26-15-6-4-5-7-16(15)27-18)10-12-8-9-13(11-14(12)22)21(23,24)25/h4-9,11,17H,10H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyAHINRJCFWNZMRX-UHFFFAOYSA-N
XLogP5.53
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.41
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(2,6-difluoro-4-methoxyphenyl)ethyl]carbamate
CID 131748708
[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]sulfamic acid
CID 167244848
tert-butyl N-[1H-benzimidazol-2-yl-(2-fluorophenyl)methyl]carbamate
CID 123981706
tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethyl]carbamate
CID 77225957
[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino] acetate
CID 87970143
tert-butyl N-[(1R)-1-(6-methoxy-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamate
CID 131748686
tert-butyl N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]carbamate
CID 67048287
tert-butyl N-[1H-benzimidazol-2-yl-(4-bromophenyl)methyl]carbamate
CID 69192485
tert-butyl N-[(1R)-2-(4-bromophenyl)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]carbamate
CID 131748705
1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-bromo-2-fluorophenyl)ethyl]-3-(4-hydroxycyclohexyl)urea
CID 121471233
(2S)-3-(1H-benzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 15176993
tert-butyl N-[1-(6-bromo-1H-benzimidazol-2-yl)-3,3-dimethylbutyl]carbamate
CID 178001622

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]carbamate (CID 131748710) is tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccc(C(F)(F)F)cc1F)c1nc2ccccc2[nH]1.
What is the InChIKey of tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]carbamate?
The InChIKey is AHINRJCFWNZMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N3O2/c1-20(2,3)30-19(29)28-17(18-26-15-6-4-5-7-16(15)27-18)10-12-8-9-13(11-14(12)22)21(23,24)25/h4-9,11,17H,10H2,1-3H3,(H,26,27)(H,28,29).
What are the key properties of tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]carbamate?
tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]carbamate has a molecular weight of 423.41 g/mol, XLogP of 5.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]carbamate is sourced from PubChem (CID 131748710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).