2-[(2-methylphenyl)methylamino]-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-6-(trifluoromethyl)pyridine-3-carboxamide

C20H22F3N3O3S — CID 176931199

IUPAC2-[(2-methylphenyl)methylamino]-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1ccccc1CNc1nc(C(F)(F)F)ccc1C(=O)N[C@@H](C)/C=C/S(C)(=O)=O
InChIInChI=1S/C20H22F3N3O3S/c1-13-6-4-5-7-15(13)12-24-18-16(8-9-17(26-18)20(21,22)23)19(27)25-14(2)10-11-30(3,28)29/h4-11,14H,12H2,1-3H3,(H,24,26)(H,25,27)/b11-10+/t14-/m0/s1
InChIKeyMMMCZKVTUDMXPN-VNDWYCCKSA-N
MW441.48 g/mol
LogP3.70
Rot. Bonds7

About 2-[(2-methylphenyl)methylamino]-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-6-(trifluoromethyl)pyridine-3-carboxamide

2-[(2-methylphenyl)methylamino]-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 176931199) has the molecular formula C20H22F3N3O3S and a molecular weight of 441.48 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methylamino]-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(2-methylphenyl)methylamino]-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID176931199
Molecular FormulaC20H22F3N3O3S
Molecular Weight441.48 g/mol
Exact Mass441.13
IUPAC Name2-[(2-methylphenyl)methylamino]-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1ccccc1CNc1nc(C(F)(F)F)ccc1C(=O)N[C@@H](C)/C=C/S(C)(=O)=O
InChIInChI=1S/C20H22F3N3O3S/c1-13-6-4-5-7-15(13)12-24-18-16(8-9-17(26-18)20(21,22)23)19(27)25-14(2)10-11-30(3,28)29/h4-11,14H,12H2,1-3H3,(H,24,26)(H,25,27)/b11-10+/t14-/m0/s1
InChIKeyMMMCZKVTUDMXPN-VNDWYCCKSA-N
XLogP3.70
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(2-methylphenyl)methylamino]-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-6-(trifluoromethyl)pyridine-3-carboxamide 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 2-[(2-methylphenyl)methylamino]-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 2-[(2-methylphenyl)methylamino]-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-6-(trifluoromethyl)pyridine-3-carboxamide (CID 176931199) is 2-[(2-methylphenyl)methylamino]-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[(2-methylphenyl)methylamino]-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[(2-methylphenyl)methylamino]-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-6-(trifluoromethyl)pyridine-3-carboxamide is Cc1ccccc1CNc1nc(C(F)(F)F)ccc1C(=O)N[C@@H](C)/C=C/S(C)(=O)=O.
What is the InChIKey of 2-[(2-methylphenyl)methylamino]-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is MMMCZKVTUDMXPN-VNDWYCCKSA-N. The full InChI is InChI=1S/C20H22F3N3O3S/c1-13-6-4-5-7-15(13)12-24-18-16(8-9-17(26-18)20(21,22)23)19(27)25-14(2)10-11-30(3,28)29/h4-11,14H,12H2,1-3H3,(H,24,26)(H,25,27)/b11-10+/t14-/m0/s1.
What are the key properties of 2-[(2-methylphenyl)methylamino]-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-6-(trifluoromethyl)pyridine-3-carboxamide?
2-[(2-methylphenyl)methylamino]-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 441.48 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methylamino]-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 176931199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).