N-[5-chloro-2-(cyclopropanecarbonyl)-1-benzofuran-3-yl]-4-(trifluoromethyl)benzamide

C20H13ClF3NO3 — CID 599463

IUPACN-[5-chloro-2-(cyclopropanecarbonyl)-1-benzofuran-3-yl]-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1c(C(=O)C2CC2)oc2ccc(Cl)cc12)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H13ClF3NO3/c21-13-7-8-15-14(9-13)16(18(28-15)17(26)10-1-2-10)25-19(27)11-3-5-12(6-4-11)20(22,23)24/h3-10H,1-2H2,(H,25,27)
InChIKeyPBEPMGCXOXYURE-UHFFFAOYSA-N
MW407.78 g/mol
LogP5.95
Rot. Bonds4

About N-[5-chloro-2-(cyclopropanecarbonyl)-1-benzofuran-3-yl]-4-(trifluoromethyl)benzamide

N-[5-chloro-2-(cyclopropanecarbonyl)-1-benzofuran-3-yl]-4-(trifluoromethyl)benzamide (PubChem CID 599463) has the molecular formula C20H13ClF3NO3 and a molecular weight of 407.78 g/mol. Its IUPAC name is N-[5-chloro-2-(cyclopropanecarbonyl)-1-benzofuran-3-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-chloro-2-(cyclopropanecarbonyl)-1-benzofuran-3-yl]-4-(trifluoromethyl)benzamide
PubChem CID599463
Molecular FormulaC20H13ClF3NO3
Molecular Weight407.78 g/mol
Exact Mass407.05
IUPAC NameN-[5-chloro-2-(cyclopropanecarbonyl)-1-benzofuran-3-yl]-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1c(C(=O)C2CC2)oc2ccc(Cl)cc12)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H13ClF3NO3/c21-13-7-8-15-14(9-13)16(18(28-15)17(26)10-1-2-10)25-19(27)11-3-5-12(6-4-11)20(22,23)24/h3-10H,1-2H2,(H,25,27)
InChIKeyPBEPMGCXOXYURE-UHFFFAOYSA-N
XLogP5.95
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.78
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(cyclopropanecarbonyl)-1-benzofuran-3-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-chloro-2-(cyclopropanecarbonyl)-1-benzofuran-3-yl]-4-(trifluoromethyl)benzamide (CID 599463) is N-[5-chloro-2-(cyclopropanecarbonyl)-1-benzofuran-3-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-chloro-2-(cyclopropanecarbonyl)-1-benzofuran-3-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-chloro-2-(cyclopropanecarbonyl)-1-benzofuran-3-yl]-4-(trifluoromethyl)benzamide is O=C(Nc1c(C(=O)C2CC2)oc2ccc(Cl)cc12)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[5-chloro-2-(cyclopropanecarbonyl)-1-benzofuran-3-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is PBEPMGCXOXYURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3NO3/c21-13-7-8-15-14(9-13)16(18(28-15)17(26)10-1-2-10)25-19(27)11-3-5-12(6-4-11)20(22,23)24/h3-10H,1-2H2,(H,25,27).
What are the key properties of N-[5-chloro-2-(cyclopropanecarbonyl)-1-benzofuran-3-yl]-4-(trifluoromethyl)benzamide?
N-[5-chloro-2-(cyclopropanecarbonyl)-1-benzofuran-3-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 407.78 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(cyclopropanecarbonyl)-1-benzofuran-3-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 599463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).