tert-butyl N-[[5-chloro-4-(2-cyano-6-fluorophenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate

C27H23ClF2N2O3 — CID 168860407

IUPACtert-butyl N-[[5-chloro-4-(2-cyano-6-fluorophenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(c2ccccc2)Cc2c(cc(F)c(Cl)c2-c2c(F)cccc2C#N)O1
InChIInChI=1S/C27H23ClF2N2O3/c1-26(2,3)35-25(33)32-15-27(17-9-5-4-6-10-17)13-18-21(34-27)12-20(30)24(28)23(18)22-16(14-31)8-7-11-19(22)29/h4-12H,13,15H2,1-3H3,(H,32,33)
InChIKeyWNEHGCUJLNWWGD-UHFFFAOYSA-N
MW496.94 g/mol
LogP6.51
Rot. Bonds4

About tert-butyl N-[[5-chloro-4-(2-cyano-6-fluorophenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate

tert-butyl N-[[5-chloro-4-(2-cyano-6-fluorophenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate (PubChem CID 168860407) has the molecular formula C27H23ClF2N2O3 and a molecular weight of 496.94 g/mol. Its IUPAC name is tert-butyl N-[[5-chloro-4-(2-cyano-6-fluorophenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-chloro-4-(2-cyano-6-fluorophenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate
PubChem CID168860407
Molecular FormulaC27H23ClF2N2O3
Molecular Weight496.94 g/mol
Exact Mass496.14
IUPAC Nametert-butyl N-[[5-chloro-4-(2-cyano-6-fluorophenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(c2ccccc2)Cc2c(cc(F)c(Cl)c2-c2c(F)cccc2C#N)O1
InChIInChI=1S/C27H23ClF2N2O3/c1-26(2,3)35-25(33)32-15-27(17-9-5-4-6-10-17)13-18-21(34-27)12-20(30)24(28)23(18)22-16(14-31)8-7-11-19(22)29/h4-12H,13,15H2,1-3H3,(H,32,33)
InChIKeyWNEHGCUJLNWWGD-UHFFFAOYSA-N
XLogP6.51
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.94
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[[5-chloro-4-(2-cyano-6-fluorophenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2S)-5-chloro-6-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzoic acid
CID 172515680
tert-butyl N-[[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate
CID 168860401
methyl 2-[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3,4-difluorobenzoate
CID 156855634
[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl carbamate
CID 156855712
tert-butyl N-[2-[2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenoxy]ethyl]carbamate
CID 166767851
tert-butyl N-[[4-[6-carbamoyl-2-fluoro-3-(methylamino)phenyl]-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate
CID 168860378
[(2S)-5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-2-phenyl-3H-1-benzofuran-2-yl]methylcarbamic acid
CID 166748983
methyl N-[1-[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate
CID 166068324
methyl N-tert-butyl-N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate
CID 156855513
tert-butyl N-[[(20Z)-8-chloro-11-fluoro-21-methyl-20-[(2-methylpropan-2-yl)oxy]-28-oxa-16,19-diazapentacyclo[21.2.2.12,5.04,9.010,15]octacosa-1(26),4,6,8,10(15),11,13,20,23(27),24-decaen-2-yl]methyl]carbamate
CID 156855894
2-[5-chloro-2-[(cyclopropylmethylamino)methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide
CID 156855703
tert-butyl N-[(7-bromo-6-chloro-2-phenyl-3H-1-benzofuran-2-yl)methyl]carbamate
CID 156856184

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-chloro-4-(2-cyano-6-fluorophenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-chloro-4-(2-cyano-6-fluorophenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate (CID 168860407) is tert-butyl N-[[5-chloro-4-(2-cyano-6-fluorophenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-chloro-4-(2-cyano-6-fluorophenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-chloro-4-(2-cyano-6-fluorophenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1(c2ccccc2)Cc2c(cc(F)c(Cl)c2-c2c(F)cccc2C#N)O1.
What is the InChIKey of tert-butyl N-[[5-chloro-4-(2-cyano-6-fluorophenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate?
The InChIKey is WNEHGCUJLNWWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF2N2O3/c1-26(2,3)35-25(33)32-15-27(17-9-5-4-6-10-17)13-18-21(34-27)12-20(30)24(28)23(18)22-16(14-31)8-7-11-19(22)29/h4-12H,13,15H2,1-3H3,(H,32,33).
What are the key properties of tert-butyl N-[[5-chloro-4-(2-cyano-6-fluorophenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate?
tert-butyl N-[[5-chloro-4-(2-cyano-6-fluorophenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate has a molecular weight of 496.94 g/mol, XLogP of 6.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-chloro-4-(2-cyano-6-fluorophenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate is sourced from PubChem (CID 168860407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).