N-[2-[6-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-3-pyridinyl]ethynyl]-4-tert-butyl-N-(4-tert-butylphenyl)aniline

C31H33F3N4 — CID 140701165

IUPACN-[2-[6-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-3-pyridinyl]ethynyl]-4-tert-butyl-N-(4-tert-butylphenyl)aniline
SMILES[H]/N=C(\C=C(N)C(F)(F)F)c1ccc(C#CN(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cn1
InChIInChI=1S/C31H33F3N4/c1-29(2,3)22-8-12-24(13-9-22)38(25-14-10-23(11-15-25)30(4,5)6)18-17-21-7-16-27(37-20-21)26(35)19-28(36)31(32,33)34/h7-16,19-20,35H,36H2,1-6H3/b28-19?,35-26+
InChIKeyAOPMSXMXZRDGAH-MPWIEZFHSA-N
MW518.63 g/mol
LogP7.60
Rot. Bonds4

About N-[2-[6-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-3-pyridinyl]ethynyl]-4-tert-butyl-N-(4-tert-butylphenyl)aniline

N-[2-[6-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-3-pyridinyl]ethynyl]-4-tert-butyl-N-(4-tert-butylphenyl)aniline (PubChem CID 140701165) has the molecular formula C31H33F3N4 and a molecular weight of 518.63 g/mol. Its IUPAC name is N-[2-[6-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-3-pyridinyl]ethynyl]-4-tert-butyl-N-(4-tert-butylphenyl)aniline.

Molecular Properties

Compound NameN-[2-[6-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-3-pyridinyl]ethynyl]-4-tert-butyl-N-(4-tert-butylphenyl)aniline
PubChem CID140701165
Molecular FormulaC31H33F3N4
Molecular Weight518.63 g/mol
Exact Mass518.27
IUPAC NameN-[2-[6-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-3-pyridinyl]ethynyl]-4-tert-butyl-N-(4-tert-butylphenyl)aniline
SMILES[H]/N=C(\C=C(N)C(F)(F)F)c1ccc(C#CN(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cn1
InChIInChI=1S/C31H33F3N4/c1-29(2,3)22-8-12-24(13-9-22)38(25-14-10-23(11-15-25)30(4,5)6)18-17-21-7-16-27(37-20-21)26(35)19-28(36)31(32,33)34/h7-16,19-20,35H,36H2,1-6H3/b28-19?,35-26+
InChIKeyAOPMSXMXZRDGAH-MPWIEZFHSA-N
XLogP7.60
TPSA66.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.63
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[2-[6-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-3-pyridinyl]ethynyl]-4-tert-butyl-N-(4-tert-butylphenyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-3-pyridinyl]ethynyl]-4-tert-butyl-N-(4-tert-butylphenyl)aniline?
The IUPAC name of N-[2-[6-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-3-pyridinyl]ethynyl]-4-tert-butyl-N-(4-tert-butylphenyl)aniline (CID 140701165) is N-[2-[6-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-3-pyridinyl]ethynyl]-4-tert-butyl-N-(4-tert-butylphenyl)aniline.
What is the SMILES notation for N-[2-[6-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-3-pyridinyl]ethynyl]-4-tert-butyl-N-(4-tert-butylphenyl)aniline?
The canonical SMILES for N-[2-[6-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-3-pyridinyl]ethynyl]-4-tert-butyl-N-(4-tert-butylphenyl)aniline is [H]/N=C(\C=C(N)C(F)(F)F)c1ccc(C#CN(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cn1.
What is the InChIKey of N-[2-[6-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-3-pyridinyl]ethynyl]-4-tert-butyl-N-(4-tert-butylphenyl)aniline?
The InChIKey is AOPMSXMXZRDGAH-MPWIEZFHSA-N. The full InChI is InChI=1S/C31H33F3N4/c1-29(2,3)22-8-12-24(13-9-22)38(25-14-10-23(11-15-25)30(4,5)6)18-17-21-7-16-27(37-20-21)26(35)19-28(36)31(32,33)34/h7-16,19-20,35H,36H2,1-6H3/b28-19?,35-26+.
What are the key properties of N-[2-[6-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-3-pyridinyl]ethynyl]-4-tert-butyl-N-(4-tert-butylphenyl)aniline?
N-[2-[6-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-3-pyridinyl]ethynyl]-4-tert-butyl-N-(4-tert-butylphenyl)aniline has a molecular weight of 518.63 g/mol, XLogP of 7.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-3-pyridinyl]ethynyl]-4-tert-butyl-N-(4-tert-butylphenyl)aniline is sourced from PubChem (CID 140701165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).