2-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide

C24H24F3N3O2 — CID 4898733

IUPAC2-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide
SMILESCc1oc(-c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C24H24F3N3O2/c1-16-21(15-22(32-16)17-4-3-5-18(14-17)24(25,26)27)23(31)28-19-6-8-20(9-7-19)30-12-10-29(2)11-13-30/h3-9,14-15H,10-13H2,1-2H3,(H,28,31)
InChIKeyOGXKGJZXNOSZDE-UHFFFAOYSA-N
MW443.47 g/mol
LogP5.28
Rot. Bonds4

About 2-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide

2-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide (PubChem CID 4898733) has the molecular formula C24H24F3N3O2 and a molecular weight of 443.47 g/mol. Its IUPAC name is 2-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide
PubChem CID4898733
Molecular FormulaC24H24F3N3O2
Molecular Weight443.47 g/mol
Exact Mass443.18
IUPAC Name2-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide
SMILESCc1oc(-c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C24H24F3N3O2/c1-16-21(15-22(32-16)17-4-3-5-18(14-17)24(25,26)27)23(31)28-19-6-8-20(9-7-19)30-12-10-29(2)11-13-30/h3-9,14-15H,10-13H2,1-2H3,(H,28,31)
InChIKeyOGXKGJZXNOSZDE-UHFFFAOYSA-N
XLogP5.28
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.47
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(trifluoromethyl)benzamide
CID 17444689
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 53286944
5-(4-methylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 109186547
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide
CID 6484584
2,5-dimethyl-N-(4-pyrrolidin-1-ylphenyl)furan-3-carboxamide
CID 110862042
N-[4-[4-(dimethylamino)piperidine-1-carbonyl]-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide
CID 172559955
N-[4-[(4,4-difluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide
CID 172559940
4-methyl-2-(4-methylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 66504153
5-[4-(4-methylpiperazin-1-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]pyrazole-1-carboxamide
CID 4552721
5-chloro-2-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 26709129
3-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 952383
N-[4-[(4-methoxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide
CID 172559960

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide?
The IUPAC name of 2-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide (CID 4898733) is 2-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide.
What is the SMILES notation for 2-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide?
The canonical SMILES for 2-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide is Cc1oc(-c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1ccc(N2CCN(C)CC2)cc1.
What is the InChIKey of 2-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide?
The InChIKey is OGXKGJZXNOSZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O2/c1-16-21(15-22(32-16)17-4-3-5-18(14-17)24(25,26)27)23(31)28-19-6-8-20(9-7-19)30-12-10-29(2)11-13-30/h3-9,14-15H,10-13H2,1-2H3,(H,28,31).
What are the key properties of 2-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide?
2-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide has a molecular weight of 443.47 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide is sourced from PubChem (CID 4898733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).