tert-butyl N-[[5-[2-fluoro-4-(3-fluoroazetidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]carbamate

C30H27F3N2O4 — CID 140901188

IUPACtert-butyl N-[[5-[2-fluoro-4-(3-fluoroazetidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc2cc(-c3ccc(C(=O)N4CC(F)C4)cc3F)cc(-c3ccc(F)cc3)c2o1
InChIInChI=1S/C30H27F3N2O4/c1-30(2,3)39-29(37)34-14-23-11-20-10-19(12-25(27(20)38-23)17-4-7-21(31)8-5-17)24-9-6-18(13-26(24)33)28(36)35-15-22(32)16-35/h4-13,22H,14-16H2,1-3H3,(H,34,37)
InChIKeyBXLQBIWBARANRA-UHFFFAOYSA-N
MW536.55 g/mol
LogP6.86
Rot. Bonds5

About tert-butyl N-[[5-[2-fluoro-4-(3-fluoroazetidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]carbamate

tert-butyl N-[[5-[2-fluoro-4-(3-fluoroazetidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]carbamate (PubChem CID 140901188) has the molecular formula C30H27F3N2O4 and a molecular weight of 536.55 g/mol. Its IUPAC name is tert-butyl N-[[5-[2-fluoro-4-(3-fluoroazetidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[2-fluoro-4-(3-fluoroazetidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]carbamate
PubChem CID140901188
Molecular FormulaC30H27F3N2O4
Molecular Weight536.55 g/mol
Exact Mass536.19
IUPAC Nametert-butyl N-[[5-[2-fluoro-4-(3-fluoroazetidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc2cc(-c3ccc(C(=O)N4CC(F)C4)cc3F)cc(-c3ccc(F)cc3)c2o1
InChIInChI=1S/C30H27F3N2O4/c1-30(2,3)39-29(37)34-14-23-11-20-10-19(12-25(27(20)38-23)17-4-7-21(31)8-5-17)24-9-6-18(13-26(24)33)28(36)35-15-22(32)16-35/h4-13,22H,14-16H2,1-3H3,(H,34,37)
InChIKeyBXLQBIWBARANRA-UHFFFAOYSA-N
XLogP6.86
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.55
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[2-fluoro-4-(3-fluoroazetidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-[2-fluoro-4-(3-fluoroazetidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]carbamate (CID 140901188) is tert-butyl N-[[5-[2-fluoro-4-(3-fluoroazetidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-[2-fluoro-4-(3-fluoroazetidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-[2-fluoro-4-(3-fluoroazetidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cc2cc(-c3ccc(C(=O)N4CC(F)C4)cc3F)cc(-c3ccc(F)cc3)c2o1.
What is the InChIKey of tert-butyl N-[[5-[2-fluoro-4-(3-fluoroazetidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]carbamate?
The InChIKey is BXLQBIWBARANRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N2O4/c1-30(2,3)39-29(37)34-14-23-11-20-10-19(12-25(27(20)38-23)17-4-7-21(31)8-5-17)24-9-6-18(13-26(24)33)28(36)35-15-22(32)16-35/h4-13,22H,14-16H2,1-3H3,(H,34,37).
What are the key properties of tert-butyl N-[[5-[2-fluoro-4-(3-fluoroazetidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]carbamate?
tert-butyl N-[[5-[2-fluoro-4-(3-fluoroazetidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]carbamate has a molecular weight of 536.55 g/mol, XLogP of 6.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[2-fluoro-4-(3-fluoroazetidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]carbamate is sourced from PubChem (CID 140901188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).