5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-methoxyphenyl]-6-ethoxy-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C31H29FN2O5 — CID 122522134

IUPAC5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-methoxyphenyl]-6-ethoxy-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCCOc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc(OC)c(C(=O)NC23CC(C2)C3)c1
InChIInChI=1S/C31H29FN2O5/c1-4-38-25-13-26-22(27(30(36)33-2)28(39-26)18-5-8-20(32)9-6-18)12-21(25)19-7-10-24(37-3)23(11-19)29(35)34-31-14-17(15-31)16-31/h5-13,17H,4,14-16H2,1-3H3,(H,33,36)(H,34,35)
InChIKeyDHPGDKNFWCAXKL-UHFFFAOYSA-N
MW528.58 g/mol
LogP5.96
Rot. Bonds8

About 5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-methoxyphenyl]-6-ethoxy-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-methoxyphenyl]-6-ethoxy-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 122522134) has the molecular formula C31H29FN2O5 and a molecular weight of 528.58 g/mol. Its IUPAC name is 5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-methoxyphenyl]-6-ethoxy-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-methoxyphenyl]-6-ethoxy-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
PubChem CID122522134
Molecular FormulaC31H29FN2O5
Molecular Weight528.58 g/mol
Exact Mass528.21
IUPAC Name5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-methoxyphenyl]-6-ethoxy-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCCOc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc(OC)c(C(=O)NC23CC(C2)C3)c1
InChIInChI=1S/C31H29FN2O5/c1-4-38-25-13-26-22(27(30(36)33-2)28(39-26)18-5-8-20(32)9-6-18)12-21(25)19-7-10-24(37-3)23(11-19)29(35)34-31-14-17(15-31)16-31/h5-13,17H,4,14-16H2,1-3H3,(H,33,36)(H,34,35)
InChIKeyDHPGDKNFWCAXKL-UHFFFAOYSA-N
XLogP5.96
TPSA89.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.58
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]acetate
CID 85470553
6-ethoxy-2-(4-fluorophenyl)-5-[4-methoxy-3-[2-(3H-1,2,4-oxathiazol-3-yl)propan-2-ylcarbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 141498476
2-[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]acetic acid
CID 85470490
5-[6-ethoxy-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-iodobenzoic acid
CID 145374262
6-ethoxy-2-(4-fluorophenyl)-N,5-dimethyl-1-benzofuran-3-carboxamide
CID 118682835
5-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluoro-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide
CID 85470247
5-[3-[[3-(difluoromethoxy)-1-pyrimidin-2-ylcyclobutyl]carbamoyl]phenyl]-6-ethoxy-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 130455181
2-(4-fluorophenyl)-5-[3-(2,2,3,3,4,4,4-heptafluorobutylcarbamoyl)-4-methoxyphenyl]-N-methyl-6-nitro-1-benzofuran-3-carboxamide
CID 118384367
2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[[1-(5-methylpyrimidin-2-yl)cyclopropyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 53468028
6-[cyano(ethyl)amino]-5-[3-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 118396870
5-[2-(2-amino-2-oxoethoxy)-4-methoxy-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 59275469
2-trimethylsilylethyl N-[2-[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]ethyl]carbamate
CID 131745795

Frequently Asked Questions

What is the IUPAC name of 5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-methoxyphenyl]-6-ethoxy-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-methoxyphenyl]-6-ethoxy-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 122522134) is 5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-methoxyphenyl]-6-ethoxy-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-methoxyphenyl]-6-ethoxy-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-methoxyphenyl]-6-ethoxy-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CCOc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc(OC)c(C(=O)NC23CC(C2)C3)c1.
What is the InChIKey of 5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-methoxyphenyl]-6-ethoxy-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is DHPGDKNFWCAXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN2O5/c1-4-38-25-13-26-22(27(30(36)33-2)28(39-26)18-5-8-20(32)9-6-18)12-21(25)19-7-10-24(37-3)23(11-19)29(35)34-31-14-17(15-31)16-31/h5-13,17H,4,14-16H2,1-3H3,(H,33,36)(H,34,35).
What are the key properties of 5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-methoxyphenyl]-6-ethoxy-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-methoxyphenyl]-6-ethoxy-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 528.58 g/mol, XLogP of 5.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-methoxyphenyl]-6-ethoxy-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 122522134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).