methyl 2-[[3-[6-(ethylamino)-3-(methylcarbamoyl)-2-(4-methylphenyl)-1-benzofuran-5-yl]benzoyl]amino]-3,3,3-trifluoropropanoate

C30H28F3N3O5 — CID 134215680

IUPACmethyl 2-[[3-[6-(ethylamino)-3-(methylcarbamoyl)-2-(4-methylphenyl)-1-benzofuran-5-yl]benzoyl]amino]-3,3,3-trifluoropropanoate
SMILESCCNc1cc2oc(-c3ccc(C)cc3)c(C(=O)NC)c2cc1-c1cccc(C(=O)NC(C(=O)OC)C(F)(F)F)c1
InChIInChI=1S/C30H28F3N3O5/c1-5-35-22-15-23-21(24(28(38)34-3)25(41-23)17-11-9-16(2)10-12-17)14-20(22)18-7-6-8-19(13-18)27(37)36-26(29(39)40-4)30(31,32)33/h6-15,26,35H,5H2,1-4H3,(H,34,38)(H,36,37)
InChIKeyLPJYRTJWSYIWKJ-UHFFFAOYSA-N
MW567.56 g/mol
LogP5.70
Rot. Bonds8

About methyl 2-[[3-[6-(ethylamino)-3-(methylcarbamoyl)-2-(4-methylphenyl)-1-benzofuran-5-yl]benzoyl]amino]-3,3,3-trifluoropropanoate

methyl 2-[[3-[6-(ethylamino)-3-(methylcarbamoyl)-2-(4-methylphenyl)-1-benzofuran-5-yl]benzoyl]amino]-3,3,3-trifluoropropanoate (PubChem CID 134215680) has the molecular formula C30H28F3N3O5 and a molecular weight of 567.56 g/mol. Its IUPAC name is methyl 2-[[3-[6-(ethylamino)-3-(methylcarbamoyl)-2-(4-methylphenyl)-1-benzofuran-5-yl]benzoyl]amino]-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Namemethyl 2-[[3-[6-(ethylamino)-3-(methylcarbamoyl)-2-(4-methylphenyl)-1-benzofuran-5-yl]benzoyl]amino]-3,3,3-trifluoropropanoate
PubChem CID134215680
Molecular FormulaC30H28F3N3O5
Molecular Weight567.56 g/mol
Exact Mass567.20
IUPAC Namemethyl 2-[[3-[6-(ethylamino)-3-(methylcarbamoyl)-2-(4-methylphenyl)-1-benzofuran-5-yl]benzoyl]amino]-3,3,3-trifluoropropanoate
SMILESCCNc1cc2oc(-c3ccc(C)cc3)c(C(=O)NC)c2cc1-c1cccc(C(=O)NC(C(=O)OC)C(F)(F)F)c1
InChIInChI=1S/C30H28F3N3O5/c1-5-35-22-15-23-21(24(28(38)34-3)25(41-23)17-11-9-16(2)10-12-17)14-20(22)18-7-6-8-19(13-18)27(37)36-26(29(39)40-4)30(31,32)33/h6-15,26,35H,5H2,1-4H3,(H,34,38)(H,36,37)
InChIKeyLPJYRTJWSYIWKJ-UHFFFAOYSA-N
XLogP5.70
TPSA109.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.56
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[3-[6-(ethylamino)-3-(methylcarbamoyl)-2-(4-methylphenyl)-1-benzofuran-5-yl]benzoyl]amino]-3,3,3-trifluoropropanoate with MolForge

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Related Compounds

ethane;3-[6-ethyl-3-(methylcarbamoyl)-2-(4-methylphenyl)-1-benzofuran-5-yl]benzoic acid
CID 144727167
5-[3-(3-cyanopiperazine-1-carbonyl)phenyl]-6-(ethylamino)-N-methyl-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
CID 134412801
5-[3-[(1-cyclopropyl-2,2,2-trifluoroethyl)carbamoyl]phenyl]-6-[ethyl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
CID 134215677
methyl 3-[2-(4-fluorophenyl)-6-(3-fluoropropylamino)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate
CID 122503575
5-[3-[2-[3-(difluoromethoxy)-1-pyrimidin-2-ylcyclobutyl]acetyl]phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 159479822
6-(ethylamino)-5-[3-[[[(2S)-2-fluoro-3-hydroxypropyl]amino]-hydroxymethyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 134220719
6-[cyano(ethyl)amino]-5-[3-(4-methoxy-3,3-dimethylbutanoyl)phenyl]-N-methyl-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
CID 159811461
5-[3-(tert-butylcarbamoyl)phenyl]-6-[ethyl(methylsulfonyl)amino]-N-methyl-2-[4-(4-methylphenoxy)phenyl]-1-benzofuran-3-carboxamide
CID 129088104
methyl 2-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-5-[3-(prop-1-en-2-ylcarbamoyl)phenyl]-1-benzofuran-6-yl]acetate
CID 129091057
2-(4-fluorophenyl)-5-[3-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59275316
5-[3-(2-cyanopropan-2-ylcarbamoyl)phenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethoxy)furo[2,3-b]pyridine-3-carboxamide
CID 118390575
ethane;5-[3-(ethylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 143956901

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[6-(ethylamino)-3-(methylcarbamoyl)-2-(4-methylphenyl)-1-benzofuran-5-yl]benzoyl]amino]-3,3,3-trifluoropropanoate?
The IUPAC name of methyl 2-[[3-[6-(ethylamino)-3-(methylcarbamoyl)-2-(4-methylphenyl)-1-benzofuran-5-yl]benzoyl]amino]-3,3,3-trifluoropropanoate (CID 134215680) is methyl 2-[[3-[6-(ethylamino)-3-(methylcarbamoyl)-2-(4-methylphenyl)-1-benzofuran-5-yl]benzoyl]amino]-3,3,3-trifluoropropanoate.
What is the SMILES notation for methyl 2-[[3-[6-(ethylamino)-3-(methylcarbamoyl)-2-(4-methylphenyl)-1-benzofuran-5-yl]benzoyl]amino]-3,3,3-trifluoropropanoate?
The canonical SMILES for methyl 2-[[3-[6-(ethylamino)-3-(methylcarbamoyl)-2-(4-methylphenyl)-1-benzofuran-5-yl]benzoyl]amino]-3,3,3-trifluoropropanoate is CCNc1cc2oc(-c3ccc(C)cc3)c(C(=O)NC)c2cc1-c1cccc(C(=O)NC(C(=O)OC)C(F)(F)F)c1.
What is the InChIKey of methyl 2-[[3-[6-(ethylamino)-3-(methylcarbamoyl)-2-(4-methylphenyl)-1-benzofuran-5-yl]benzoyl]amino]-3,3,3-trifluoropropanoate?
The InChIKey is LPJYRTJWSYIWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N3O5/c1-5-35-22-15-23-21(24(28(38)34-3)25(41-23)17-11-9-16(2)10-12-17)14-20(22)18-7-6-8-19(13-18)27(37)36-26(29(39)40-4)30(31,32)33/h6-15,26,35H,5H2,1-4H3,(H,34,38)(H,36,37).
What are the key properties of methyl 2-[[3-[6-(ethylamino)-3-(methylcarbamoyl)-2-(4-methylphenyl)-1-benzofuran-5-yl]benzoyl]amino]-3,3,3-trifluoropropanoate?
methyl 2-[[3-[6-(ethylamino)-3-(methylcarbamoyl)-2-(4-methylphenyl)-1-benzofuran-5-yl]benzoyl]amino]-3,3,3-trifluoropropanoate has a molecular weight of 567.56 g/mol, XLogP of 5.70, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[6-(ethylamino)-3-(methylcarbamoyl)-2-(4-methylphenyl)-1-benzofuran-5-yl]benzoyl]amino]-3,3,3-trifluoropropanoate is sourced from PubChem (CID 134215680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).