N-[[5-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]formamide

C24H24F3N3O3 — CID 144770744

IUPACN-[[5-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]formamide
SMILESCC1(C)CN(C(=O)c2ccc(-c3cc(C(F)(F)F)c4oc(CNC=O)cc4c3)cc2)CCN1
InChIInChI=1S/C24H24F3N3O3/c1-23(2)13-30(8-7-29-23)22(32)16-5-3-15(4-6-16)17-9-18-10-19(12-28-14-31)33-21(18)20(11-17)24(25,26)27/h3-6,9-11,14,29H,7-8,12-13H2,1-2H3,(H,28,31)
InChIKeyRTELAVOKTIFZAM-UHFFFAOYSA-N
MW459.47 g/mol
LogP4.19
Rot. Bonds5

About N-[[5-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]formamide

N-[[5-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]formamide (PubChem CID 144770744) has the molecular formula C24H24F3N3O3 and a molecular weight of 459.47 g/mol. Its IUPAC name is N-[[5-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]formamide.

Molecular Properties

Compound NameN-[[5-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]formamide
PubChem CID144770744
Molecular FormulaC24H24F3N3O3
Molecular Weight459.47 g/mol
Exact Mass459.18
IUPAC NameN-[[5-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]formamide
SMILESCC1(C)CN(C(=O)c2ccc(-c3cc(C(F)(F)F)c4oc(CNC=O)cc4c3)cc2)CCN1
InChIInChI=1S/C24H24F3N3O3/c1-23(2)13-30(8-7-29-23)22(32)16-5-3-15(4-6-16)17-9-18-10-19(12-28-14-31)33-21(18)20(11-17)24(25,26)27/h3-6,9-11,14,29H,7-8,12-13H2,1-2H3,(H,28,31)
InChIKeyRTELAVOKTIFZAM-UHFFFAOYSA-N
XLogP4.19
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]formamide?
The IUPAC name of N-[[5-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]formamide (CID 144770744) is N-[[5-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]formamide.
What is the SMILES notation for N-[[5-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]formamide?
The canonical SMILES for N-[[5-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]formamide is CC1(C)CN(C(=O)c2ccc(-c3cc(C(F)(F)F)c4oc(CNC=O)cc4c3)cc2)CCN1.
What is the InChIKey of N-[[5-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]formamide?
The InChIKey is RTELAVOKTIFZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O3/c1-23(2)13-30(8-7-29-23)22(32)16-5-3-15(4-6-16)17-9-18-10-19(12-28-14-31)33-21(18)20(11-17)24(25,26)27/h3-6,9-11,14,29H,7-8,12-13H2,1-2H3,(H,28,31).
What are the key properties of N-[[5-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]formamide?
N-[[5-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]formamide has a molecular weight of 459.47 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]formamide is sourced from PubChem (CID 144770744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).