N-[3-[2-(4-fluorophenyl)-3-(methylaminomethyl)-1-benzofuran-5-yl]-4-methylphenyl]-1-phenylcyclopropane-1-carboxamide

C33H29FN2O2 — CID 123490812

IUPACN-[3-[2-(4-fluorophenyl)-3-(methylaminomethyl)-1-benzofuran-5-yl]-4-methylphenyl]-1-phenylcyclopropane-1-carboxamide
SMILESCNCc1c(-c2ccc(F)cc2)oc2ccc(-c3cc(NC(=O)C4(c5ccccc5)CC4)ccc3C)cc12
InChIInChI=1S/C33H29FN2O2/c1-21-8-14-26(36-32(37)33(16-17-33)24-6-4-3-5-7-24)19-27(21)23-11-15-30-28(18-23)29(20-35-2)31(38-30)22-9-12-25(34)13-10-22/h3-15,18-19,35H,16-17,20H2,1-2H3,(H,36,37)
InChIKeyNOKAGOJPWRKAND-UHFFFAOYSA-N
MW504.61 g/mol
LogP7.60
Rot. Bonds7

About N-[3-[2-(4-fluorophenyl)-3-(methylaminomethyl)-1-benzofuran-5-yl]-4-methylphenyl]-1-phenylcyclopropane-1-carboxamide

N-[3-[2-(4-fluorophenyl)-3-(methylaminomethyl)-1-benzofuran-5-yl]-4-methylphenyl]-1-phenylcyclopropane-1-carboxamide (PubChem CID 123490812) has the molecular formula C33H29FN2O2 and a molecular weight of 504.61 g/mol. Its IUPAC name is N-[3-[2-(4-fluorophenyl)-3-(methylaminomethyl)-1-benzofuran-5-yl]-4-methylphenyl]-1-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(4-fluorophenyl)-3-(methylaminomethyl)-1-benzofuran-5-yl]-4-methylphenyl]-1-phenylcyclopropane-1-carboxamide
PubChem CID123490812
Molecular FormulaC33H29FN2O2
Molecular Weight504.61 g/mol
Exact Mass504.22
IUPAC NameN-[3-[2-(4-fluorophenyl)-3-(methylaminomethyl)-1-benzofuran-5-yl]-4-methylphenyl]-1-phenylcyclopropane-1-carboxamide
SMILESCNCc1c(-c2ccc(F)cc2)oc2ccc(-c3cc(NC(=O)C4(c5ccccc5)CC4)ccc3C)cc12
InChIInChI=1S/C33H29FN2O2/c1-21-8-14-26(36-32(37)33(16-17-33)24-6-4-3-5-7-24)19-27(21)23-11-15-30-28(18-23)29(20-35-2)31(38-30)22-9-12-25(34)13-10-22/h3-15,18-19,35H,16-17,20H2,1-2H3,(H,36,37)
InChIKeyNOKAGOJPWRKAND-UHFFFAOYSA-N
XLogP7.60
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.61
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-(1-phenylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one
CID 58472524
2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-phenylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 59275443
1-[4-[4-[3-(carboxyamino)-5-fluoro-1-benzofuran-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 123233578
1-[2-(4-fluorophenyl)-5-[5-[2-[1-(hydroxymethyl)cyclopropyl]acetyl]-2-methylphenyl]-1-benzofuran-3-yl]propan-1-one;methane
CID 159182005
1-(1,3-benzodioxol-5-yl)-N-(4-methyl-3-phenylphenyl)cyclopropane-1-carboxamide
CID 59206481
2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(5-phenyl-1,2,4-oxadiazol-3-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 59275695
[[1-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoyl]amino]cyclopropanecarbonyl]amino]carbamic acid
CID 67211581
2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-methylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 143956964
N-(3-chloro-4-methylphenyl)-1-phenylcyclobutane-1-carboxamide
CID 110438526
4-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-fluorobenzoic acid;molecular hydrogen
CID 159529583
N-[[4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]methyl]benzamide
CID 25152868
5-[2-(4-fluorophenyl)-3-(methylaminomethyl)-6-(2,2,2-trifluoroethoxy)-1-benzofuran-5-yl]-2-methoxybenzoic acid
CID 123230045

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-fluorophenyl)-3-(methylaminomethyl)-1-benzofuran-5-yl]-4-methylphenyl]-1-phenylcyclopropane-1-carboxamide?
The IUPAC name of N-[3-[2-(4-fluorophenyl)-3-(methylaminomethyl)-1-benzofuran-5-yl]-4-methylphenyl]-1-phenylcyclopropane-1-carboxamide (CID 123490812) is N-[3-[2-(4-fluorophenyl)-3-(methylaminomethyl)-1-benzofuran-5-yl]-4-methylphenyl]-1-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[3-[2-(4-fluorophenyl)-3-(methylaminomethyl)-1-benzofuran-5-yl]-4-methylphenyl]-1-phenylcyclopropane-1-carboxamide?
The canonical SMILES for N-[3-[2-(4-fluorophenyl)-3-(methylaminomethyl)-1-benzofuran-5-yl]-4-methylphenyl]-1-phenylcyclopropane-1-carboxamide is CNCc1c(-c2ccc(F)cc2)oc2ccc(-c3cc(NC(=O)C4(c5ccccc5)CC4)ccc3C)cc12.
What is the InChIKey of N-[3-[2-(4-fluorophenyl)-3-(methylaminomethyl)-1-benzofuran-5-yl]-4-methylphenyl]-1-phenylcyclopropane-1-carboxamide?
The InChIKey is NOKAGOJPWRKAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN2O2/c1-21-8-14-26(36-32(37)33(16-17-33)24-6-4-3-5-7-24)19-27(21)23-11-15-30-28(18-23)29(20-35-2)31(38-30)22-9-12-25(34)13-10-22/h3-15,18-19,35H,16-17,20H2,1-2H3,(H,36,37).
What are the key properties of N-[3-[2-(4-fluorophenyl)-3-(methylaminomethyl)-1-benzofuran-5-yl]-4-methylphenyl]-1-phenylcyclopropane-1-carboxamide?
N-[3-[2-(4-fluorophenyl)-3-(methylaminomethyl)-1-benzofuran-5-yl]-4-methylphenyl]-1-phenylcyclopropane-1-carboxamide has a molecular weight of 504.61 g/mol, XLogP of 7.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-fluorophenyl)-3-(methylaminomethyl)-1-benzofuran-5-yl]-4-methylphenyl]-1-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 123490812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).