tert-butyl N-[2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzoyl]amino]acetyl]carbamate

C30H27F3N2O5 — CID 59193874

IUPACtert-butyl N-[2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzoyl]amino]acetyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=O)CNC(=O)c1cccc(-c2cccc3oc(Cc4cccc(C(F)(F)F)c4)cc23)c1
InChIInChI=1S/C30H27F3N2O5/c1-29(2,3)40-28(38)35-26(36)17-34-27(37)20-9-5-8-19(15-20)23-11-6-12-25-24(23)16-22(39-25)14-18-7-4-10-21(13-18)30(31,32)33/h4-13,15-16H,14,17H2,1-3H3,(H,34,37)(H,35,36,38)
InChIKeyMJHLAHLHWVFELF-UHFFFAOYSA-N
MW552.55 g/mol
LogP6.49
Rot. Bonds6

About tert-butyl N-[2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzoyl]amino]acetyl]carbamate

tert-butyl N-[2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzoyl]amino]acetyl]carbamate (PubChem CID 59193874) has the molecular formula C30H27F3N2O5 and a molecular weight of 552.55 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzoyl]amino]acetyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzoyl]amino]acetyl]carbamate
PubChem CID59193874
Molecular FormulaC30H27F3N2O5
Molecular Weight552.55 g/mol
Exact Mass552.19
IUPAC Nametert-butyl N-[2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzoyl]amino]acetyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=O)CNC(=O)c1cccc(-c2cccc3oc(Cc4cccc(C(F)(F)F)c4)cc23)c1
InChIInChI=1S/C30H27F3N2O5/c1-29(2,3)40-28(38)35-26(36)17-34-27(37)20-9-5-8-19(15-20)23-11-6-12-25-24(23)16-22(39-25)14-18-7-4-10-21(13-18)30(31,32)33/h4-13,15-16H,14,17H2,1-3H3,(H,34,37)(H,35,36,38)
InChIKeyMJHLAHLHWVFELF-UHFFFAOYSA-N
XLogP6.49
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.55
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(methanesulfonamido)ethyl]-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzamide
CID 59194056
N-(2-cyanoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzamide
CID 59193751
N-(2-methoxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]-N-[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]phenyl]benzamide
CID 87302191
methyl 2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoyl]amino]acetate
CID 59193803
N-methyl-4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-1-benzofuran-2-carboxamide
CID 176661619
tert-butyl N-[3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]carbamate
CID 24536954
N-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide
CID 26887208
N-(2-cyanoethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]benzamide
CID 59194004
3-[3-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide
CID 59194094
N-(2-methoxyethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
CID 59194046
tert-butyl N-[3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propyl]carbamate
CID 123731336
N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
CID 59194084

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzoyl]amino]acetyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzoyl]amino]acetyl]carbamate (CID 59193874) is tert-butyl N-[2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzoyl]amino]acetyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzoyl]amino]acetyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzoyl]amino]acetyl]carbamate is CC(C)(C)OC(=O)NC(=O)CNC(=O)c1cccc(-c2cccc3oc(Cc4cccc(C(F)(F)F)c4)cc23)c1.
What is the InChIKey of tert-butyl N-[2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzoyl]amino]acetyl]carbamate?
The InChIKey is MJHLAHLHWVFELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N2O5/c1-29(2,3)40-28(38)35-26(36)17-34-27(37)20-9-5-8-19(15-20)23-11-6-12-25-24(23)16-22(39-25)14-18-7-4-10-21(13-18)30(31,32)33/h4-13,15-16H,14,17H2,1-3H3,(H,34,37)(H,35,36,38).
What are the key properties of tert-butyl N-[2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzoyl]amino]acetyl]carbamate?
tert-butyl N-[2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzoyl]amino]acetyl]carbamate has a molecular weight of 552.55 g/mol, XLogP of 6.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzoyl]amino]acetyl]carbamate is sourced from PubChem (CID 59193874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).