5-(3,4-dichlorophenyl)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]furan-2-carboxamide

C23H18Cl2F3N3O3 — CID 17358177

IUPAC5-(3,4-dichlorophenyl)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)C(F)(F)F)CC2)cc1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C23H18Cl2F3N3O3/c24-17-6-1-14(13-18(17)25)19-7-8-20(34-19)21(32)29-15-2-4-16(5-3-15)30-9-11-31(12-10-30)22(33)23(26,27)28/h1-8,13H,9-12H2,(H,29,32)
InChIKeyUHXNHWBYBNVVBP-UHFFFAOYSA-N
MW512.32 g/mol
LogP5.72
Rot. Bonds4

About 5-(3,4-dichlorophenyl)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]furan-2-carboxamide

5-(3,4-dichlorophenyl)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]furan-2-carboxamide (PubChem CID 17358177) has the molecular formula C23H18Cl2F3N3O3 and a molecular weight of 512.32 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(3,4-dichlorophenyl)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]furan-2-carboxamide
PubChem CID17358177
Molecular FormulaC23H18Cl2F3N3O3
Molecular Weight512.32 g/mol
Exact Mass511.07
IUPAC Name5-(3,4-dichlorophenyl)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)C(F)(F)F)CC2)cc1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C23H18Cl2F3N3O3/c24-17-6-1-14(13-18(17)25)19-7-8-20(34-19)21(32)29-15-2-4-16(5-3-15)30-9-11-31(12-10-30)22(33)23(26,27)28/h1-8,13H,9-12H2,(H,29,32)
InChIKeyUHXNHWBYBNVVBP-UHFFFAOYSA-N
XLogP5.72
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.32
LogP ≤ 55.72
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

5-(4-chlorophenyl)-N-[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide
CID 43914921
N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17092855
N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17318215
2,4-dichloro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide
CID 17050371
5-(3-chlorophenyl)-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 17111658
2-chloro-4-methyl-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide
CID 17358170
5-(3-chlorophenyl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]furan-2-carboxamide
CID 22775537
4-[[5-(3,4-dichlorophenyl)furan-2-carbonyl]amino]-2-hydroxybenzoic acid
CID 28669924
5-(4-bromophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide
CID 1017506
5-(3,4-dichlorophenyl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 17117719
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide
CID 17317391
4-[[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]amino]benzoic acid
CID 28914790

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenyl)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]furan-2-carboxamide?
The IUPAC name of 5-(3,4-dichlorophenyl)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]furan-2-carboxamide (CID 17358177) is 5-(3,4-dichlorophenyl)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-(3,4-dichlorophenyl)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]furan-2-carboxamide?
The canonical SMILES for 5-(3,4-dichlorophenyl)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]furan-2-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)C(F)(F)F)CC2)cc1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1.
What is the InChIKey of 5-(3,4-dichlorophenyl)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]furan-2-carboxamide?
The InChIKey is UHXNHWBYBNVVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2F3N3O3/c24-17-6-1-14(13-18(17)25)19-7-8-20(34-19)21(32)29-15-2-4-16(5-3-15)30-9-11-31(12-10-30)22(33)23(26,27)28/h1-8,13H,9-12H2,(H,29,32).
What are the key properties of 5-(3,4-dichlorophenyl)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]furan-2-carboxamide?
5-(3,4-dichlorophenyl)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]furan-2-carboxamide has a molecular weight of 512.32 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichlorophenyl)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 17358177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).