tert-butyl N-[2-[[4-[2-[(1-aminoethylamino)methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoyl]-tert-butylamino]ethyl]carbamate

C30H39F3N4O4 — CID 144770759

IUPACtert-butyl N-[2-[[4-[2-[(1-aminoethylamino)methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoyl]-tert-butylamino]ethyl]carbamate
SMILESCC(N)NCc1cc2cc(-c3ccc(C(=O)N(CCNC(=O)OC(C)(C)C)C(C)(C)C)cc3)cc(C(F)(F)F)c2o1
InChIInChI=1S/C30H39F3N4O4/c1-18(34)36-17-23-15-22-14-21(16-24(25(22)40-23)30(31,32)33)19-8-10-20(11-9-19)26(38)37(28(2,3)4)13-12-35-27(39)41-29(5,6)7/h8-11,14-16,18,36H,12-13,17,34H2,1-7H3,(H,35,39)
InChIKeyRCHDGZXACJGYFU-UHFFFAOYSA-N
MW576.66 g/mol
LogP6.28
Rot. Bonds8

About tert-butyl N-[2-[[4-[2-[(1-aminoethylamino)methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoyl]-tert-butylamino]ethyl]carbamate

tert-butyl N-[2-[[4-[2-[(1-aminoethylamino)methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoyl]-tert-butylamino]ethyl]carbamate (PubChem CID 144770759) has the molecular formula C30H39F3N4O4 and a molecular weight of 576.66 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[2-[(1-aminoethylamino)methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoyl]-tert-butylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[2-[(1-aminoethylamino)methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoyl]-tert-butylamino]ethyl]carbamate
PubChem CID144770759
Molecular FormulaC30H39F3N4O4
Molecular Weight576.66 g/mol
Exact Mass576.29
IUPAC Nametert-butyl N-[2-[[4-[2-[(1-aminoethylamino)methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoyl]-tert-butylamino]ethyl]carbamate
SMILESCC(N)NCc1cc2cc(-c3ccc(C(=O)N(CCNC(=O)OC(C)(C)C)C(C)(C)C)cc3)cc(C(F)(F)F)c2o1
InChIInChI=1S/C30H39F3N4O4/c1-18(34)36-17-23-15-22-14-21(16-24(25(22)40-23)30(31,32)33)19-8-10-20(11-9-19)26(38)37(28(2,3)4)13-12-35-27(39)41-29(5,6)7/h8-11,14-16,18,36H,12-13,17,34H2,1-7H3,(H,35,39)
InChIKeyRCHDGZXACJGYFU-UHFFFAOYSA-N
XLogP6.28
TPSA109.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.66
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[2-[(1-aminoethylamino)methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoyl]-tert-butylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[2-[(1-aminoethylamino)methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoyl]-tert-butylamino]ethyl]carbamate (CID 144770759) is tert-butyl N-[2-[[4-[2-[(1-aminoethylamino)methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoyl]-tert-butylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[2-[(1-aminoethylamino)methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoyl]-tert-butylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[2-[(1-aminoethylamino)methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoyl]-tert-butylamino]ethyl]carbamate is CC(N)NCc1cc2cc(-c3ccc(C(=O)N(CCNC(=O)OC(C)(C)C)C(C)(C)C)cc3)cc(C(F)(F)F)c2o1.
What is the InChIKey of tert-butyl N-[2-[[4-[2-[(1-aminoethylamino)methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoyl]-tert-butylamino]ethyl]carbamate?
The InChIKey is RCHDGZXACJGYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F3N4O4/c1-18(34)36-17-23-15-22-14-21(16-24(25(22)40-23)30(31,32)33)19-8-10-20(11-9-19)26(38)37(28(2,3)4)13-12-35-27(39)41-29(5,6)7/h8-11,14-16,18,36H,12-13,17,34H2,1-7H3,(H,35,39).
What are the key properties of tert-butyl N-[2-[[4-[2-[(1-aminoethylamino)methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoyl]-tert-butylamino]ethyl]carbamate?
tert-butyl N-[2-[[4-[2-[(1-aminoethylamino)methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoyl]-tert-butylamino]ethyl]carbamate has a molecular weight of 576.66 g/mol, XLogP of 6.28, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[2-[(1-aminoethylamino)methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoyl]-tert-butylamino]ethyl]carbamate is sourced from PubChem (CID 144770759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).