N-[3-fluoro-5-(trifluoromethyl)phenyl]formamide;(4-methylpiperazin-1-yl)-[4-[methyl(pyridin-4-yl)amino]phenyl]methanone

C26H27F4N5O2 — CID 143496574

IUPACN-[3-fluoro-5-(trifluoromethyl)phenyl]formamide;(4-methylpiperazin-1-yl)-[4-[methyl(pyridin-4-yl)amino]phenyl]methanone
SMILESCN1CCN(C(=O)c2ccc(N(C)c3ccncc3)cc2)CC1.O=CNc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H22N4O.C8H5F4NO/c1-20-11-13-22(14-12-20)18(23)15-3-5-16(6-4-15)21(2)17-7-9-19-10-8-17;9-6-1-5(8(10,11)12)2-7(3-6)13-4-14/h3-10H,11-14H2,1-2H3;1-4H,(H,13,14)
InChIKeyDZGQODOWBRCNSN-UHFFFAOYSA-N
MW517.53 g/mol
LogP4.65
Rot. Bonds5

About N-[3-fluoro-5-(trifluoromethyl)phenyl]formamide;(4-methylpiperazin-1-yl)-[4-[methyl(pyridin-4-yl)amino]phenyl]methanone

N-[3-fluoro-5-(trifluoromethyl)phenyl]formamide;(4-methylpiperazin-1-yl)-[4-[methyl(pyridin-4-yl)amino]phenyl]methanone (PubChem CID 143496574) has the molecular formula C26H27F4N5O2 and a molecular weight of 517.53 g/mol. Its IUPAC name is N-[3-fluoro-5-(trifluoromethyl)phenyl]formamide;(4-methylpiperazin-1-yl)-[4-[methyl(pyridin-4-yl)amino]phenyl]methanone.

Molecular Properties

Compound NameN-[3-fluoro-5-(trifluoromethyl)phenyl]formamide;(4-methylpiperazin-1-yl)-[4-[methyl(pyridin-4-yl)amino]phenyl]methanone
PubChem CID143496574
Molecular FormulaC26H27F4N5O2
Molecular Weight517.53 g/mol
Exact Mass517.21
IUPAC NameN-[3-fluoro-5-(trifluoromethyl)phenyl]formamide;(4-methylpiperazin-1-yl)-[4-[methyl(pyridin-4-yl)amino]phenyl]methanone
SMILESCN1CCN(C(=O)c2ccc(N(C)c3ccncc3)cc2)CC1.O=CNc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H22N4O.C8H5F4NO/c1-20-11-13-22(14-12-20)18(23)15-3-5-16(6-4-15)21(2)17-7-9-19-10-8-17;9-6-1-5(8(10,11)12)2-7(3-6)13-4-14/h3-10H,11-14H2,1-2H3;1-4H,(H,13,14)
InChIKeyDZGQODOWBRCNSN-UHFFFAOYSA-N
XLogP4.65
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.53
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-fluoro-5-(trifluoromethyl)phenyl]formamide;(4-methylpiperazin-1-yl)-[4-[methyl(pyridin-4-yl)amino]phenyl]methanone?
The IUPAC name of N-[3-fluoro-5-(trifluoromethyl)phenyl]formamide;(4-methylpiperazin-1-yl)-[4-[methyl(pyridin-4-yl)amino]phenyl]methanone (CID 143496574) is N-[3-fluoro-5-(trifluoromethyl)phenyl]formamide;(4-methylpiperazin-1-yl)-[4-[methyl(pyridin-4-yl)amino]phenyl]methanone.
What is the SMILES notation for N-[3-fluoro-5-(trifluoromethyl)phenyl]formamide;(4-methylpiperazin-1-yl)-[4-[methyl(pyridin-4-yl)amino]phenyl]methanone?
The canonical SMILES for N-[3-fluoro-5-(trifluoromethyl)phenyl]formamide;(4-methylpiperazin-1-yl)-[4-[methyl(pyridin-4-yl)amino]phenyl]methanone is CN1CCN(C(=O)c2ccc(N(C)c3ccncc3)cc2)CC1.O=CNc1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-fluoro-5-(trifluoromethyl)phenyl]formamide;(4-methylpiperazin-1-yl)-[4-[methyl(pyridin-4-yl)amino]phenyl]methanone?
The InChIKey is DZGQODOWBRCNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O.C8H5F4NO/c1-20-11-13-22(14-12-20)18(23)15-3-5-16(6-4-15)21(2)17-7-9-19-10-8-17;9-6-1-5(8(10,11)12)2-7(3-6)13-4-14/h3-10H,11-14H2,1-2H3;1-4H,(H,13,14).
What are the key properties of N-[3-fluoro-5-(trifluoromethyl)phenyl]formamide;(4-methylpiperazin-1-yl)-[4-[methyl(pyridin-4-yl)amino]phenyl]methanone?
N-[3-fluoro-5-(trifluoromethyl)phenyl]formamide;(4-methylpiperazin-1-yl)-[4-[methyl(pyridin-4-yl)amino]phenyl]methanone has a molecular weight of 517.53 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-5-(trifluoromethyl)phenyl]formamide;(4-methylpiperazin-1-yl)-[4-[methyl(pyridin-4-yl)amino]phenyl]methanone is sourced from PubChem (CID 143496574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).