2-amino-N-[4-[5-phenanthren-3-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide

C26H19F3N4O — CID 56663475

IUPAC2-amino-N-[4-[5-phenanthren-3-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide
SMILESNCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3ccc4ccccc4c3c2)cc1
InChIInChI=1S/C26H19F3N4O/c27-26(28,29)24-14-23(33(32-24)20-11-9-19(10-12-20)31-25(34)15-30)18-8-7-17-6-5-16-3-1-2-4-21(16)22(17)13-18/h1-14H,15,30H2,(H,31,34)
InChIKeyPOMAIVHQLYPPAL-UHFFFAOYSA-N
MW460.46 g/mol
LogP5.76
Rot. Bonds4

About 2-amino-N-[4-[5-phenanthren-3-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide

2-amino-N-[4-[5-phenanthren-3-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide (PubChem CID 56663475) has the molecular formula C26H19F3N4O and a molecular weight of 460.46 g/mol. Its IUPAC name is 2-amino-N-[4-[5-phenanthren-3-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-amino-N-[4-[5-phenanthren-3-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide
PubChem CID56663475
Molecular FormulaC26H19F3N4O
Molecular Weight460.46 g/mol
Exact Mass460.15
IUPAC Name2-amino-N-[4-[5-phenanthren-3-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide
SMILESNCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3ccc4ccccc4c3c2)cc1
InChIInChI=1S/C26H19F3N4O/c27-26(28,29)24-14-23(33(32-24)20-11-9-19(10-12-20)31-25(34)15-30)18-8-7-17-6-5-16-3-1-2-4-21(16)22(17)13-18/h1-14H,15,30H2,(H,31,34)
InChIKeyPOMAIVHQLYPPAL-UHFFFAOYSA-N
XLogP5.76
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.46
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[5-phenanthren-3-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide?
The IUPAC name of 2-amino-N-[4-[5-phenanthren-3-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide (CID 56663475) is 2-amino-N-[4-[5-phenanthren-3-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide.
What is the SMILES notation for 2-amino-N-[4-[5-phenanthren-3-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide?
The canonical SMILES for 2-amino-N-[4-[5-phenanthren-3-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide is NCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3ccc4ccccc4c3c2)cc1.
What is the InChIKey of 2-amino-N-[4-[5-phenanthren-3-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide?
The InChIKey is POMAIVHQLYPPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N4O/c27-26(28,29)24-14-23(33(32-24)20-11-9-19(10-12-20)31-25(34)15-30)18-8-7-17-6-5-16-3-1-2-4-21(16)22(17)13-18/h1-14H,15,30H2,(H,31,34).
What are the key properties of 2-amino-N-[4-[5-phenanthren-3-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide?
2-amino-N-[4-[5-phenanthren-3-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide has a molecular weight of 460.46 g/mol, XLogP of 5.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-[5-phenanthren-3-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide is sourced from PubChem (CID 56663475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).