3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-methyl-N-[1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)ethyl]cyclobutane-1-carboxamide

C25H28ClFN2O4 — CID 170085595

IUPAC3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-methyl-N-[1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)ethyl]cyclobutane-1-carboxamide
SMILESCc1ccc2c(c1)CC(C(C)NC(=O)C1(C)CC(NC(=O)COc3ccc(Cl)c(F)c3)C1)O2
InChIInChI=1S/C25H28ClFN2O4/c1-14-4-7-21-16(8-14)9-22(33-21)15(2)28-24(31)25(3)11-17(12-25)29-23(30)13-32-18-5-6-19(26)20(27)10-18/h4-8,10,15,17,22H,9,11-13H2,1-3H3,(H,28,31)(H,29,30)
InChIKeyACSXYGZSSPFXQX-UHFFFAOYSA-N
MW474.96 g/mol
LogP3.96
Rot. Bonds7

About 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-methyl-N-[1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)ethyl]cyclobutane-1-carboxamide

3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-methyl-N-[1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)ethyl]cyclobutane-1-carboxamide (PubChem CID 170085595) has the molecular formula C25H28ClFN2O4 and a molecular weight of 474.96 g/mol. Its IUPAC name is 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-methyl-N-[1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)ethyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-methyl-N-[1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)ethyl]cyclobutane-1-carboxamide
PubChem CID170085595
Molecular FormulaC25H28ClFN2O4
Molecular Weight474.96 g/mol
Exact Mass474.17
IUPAC Name3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-methyl-N-[1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)ethyl]cyclobutane-1-carboxamide
SMILESCc1ccc2c(c1)CC(C(C)NC(=O)C1(C)CC(NC(=O)COc3ccc(Cl)c(F)c3)C1)O2
InChIInChI=1S/C25H28ClFN2O4/c1-14-4-7-21-16(8-14)9-22(33-21)15(2)28-24(31)25(3)11-17(12-25)29-23(30)13-32-18-5-6-19(26)20(27)10-18/h4-8,10,15,17,22H,9,11-13H2,1-3H3,(H,28,31)(H,29,30)
InChIKeyACSXYGZSSPFXQX-UHFFFAOYSA-N
XLogP3.96
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.96
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chloro-3-fluorophenoxy)methyl]-5-methyl-2,3-dihydro-1-benzofuran
CID 82727713
3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-methyl-3,4-dihydro-2H-chromen-2-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 159852424
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-methyl-4-oxo-2,3-dihydrochromene-2-carboxamide
CID 163445519
tert-butyl (3R)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidine-1-carboxylate
CID 175746278
3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[1-(4-methylphenyl)propan-2-yl]bicyclo[1.1.1]pentane-1-carboxamide
CID 157445836
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylcyclobut-2-en-1-yl]-7-methyl-4-oxochromene-2-carboxamide
CID 155717112
N-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-(2-methylfuran-3-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 168859691
[(1S,2R,4S,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamic acid
CID 155257001
(2S)-6-chloro-N-[(1S,3S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxycyclohexyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 174169667
2-(4-chloro-3-fluorophenoxy)-N-[3-[5-[(1S)-2,2-difluorocyclopropyl]-1,3,4-oxadiazol-2-yl]cyclobut-2-en-1-yl]acetamide
CID 167268216
2-(4-chloro-3-fluorophenoxy)-N-[2-(2-cyclobutyloxyacetyl)-2-azaspiro[3.3]heptan-6-yl]acetamide
CID 139517541
[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]-methylamino]cyclohexyl]carbamic acid
CID 155254242

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-methyl-N-[1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)ethyl]cyclobutane-1-carboxamide?
The IUPAC name of 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-methyl-N-[1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)ethyl]cyclobutane-1-carboxamide (CID 170085595) is 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-methyl-N-[1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)ethyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-methyl-N-[1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)ethyl]cyclobutane-1-carboxamide?
The canonical SMILES for 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-methyl-N-[1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)ethyl]cyclobutane-1-carboxamide is Cc1ccc2c(c1)CC(C(C)NC(=O)C1(C)CC(NC(=O)COc3ccc(Cl)c(F)c3)C1)O2.
What is the InChIKey of 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-methyl-N-[1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)ethyl]cyclobutane-1-carboxamide?
The InChIKey is ACSXYGZSSPFXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN2O4/c1-14-4-7-21-16(8-14)9-22(33-21)15(2)28-24(31)25(3)11-17(12-25)29-23(30)13-32-18-5-6-19(26)20(27)10-18/h4-8,10,15,17,22H,9,11-13H2,1-3H3,(H,28,31)(H,29,30).
What are the key properties of 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-methyl-N-[1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)ethyl]cyclobutane-1-carboxamide?
3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-methyl-N-[1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)ethyl]cyclobutane-1-carboxamide has a molecular weight of 474.96 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-methyl-N-[1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)ethyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 170085595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).