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

C19H20F3N3O3S — CID 176931435

IUPAC2-(benzylamino)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESC[C@@H](/C=C/S(C)(=O)=O)NC(=O)c1ccc(C(F)(F)F)nc1NCc1ccccc1
InChIInChI=1S/C19H20F3N3O3S/c1-13(10-11-29(2,27)28)24-18(26)15-8-9-16(19(20,21)22)25-17(15)23-12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,23,25)(H,24,26)/b11-10+/t13-/m0/s1
InChIKeyOJYTXBVIRPCQQM-NHAQELONSA-N
MW427.45 g/mol
LogP3.39
Rot. Bonds7

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

2-(benzylamino)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 176931435) has the molecular formula C19H20F3N3O3S and a molecular weight of 427.45 g/mol. Its IUPAC name is 2-(benzylamino)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(benzylamino)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID176931435
Molecular FormulaC19H20F3N3O3S
Molecular Weight427.45 g/mol
Exact Mass427.12
IUPAC Name2-(benzylamino)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESC[C@@H](/C=C/S(C)(=O)=O)NC(=O)c1ccc(C(F)(F)F)nc1NCc1ccccc1
InChIInChI=1S/C19H20F3N3O3S/c1-13(10-11-29(2,27)28)24-18(26)15-8-9-16(19(20,21)22)25-17(15)23-12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,23,25)(H,24,26)/b11-10+/t13-/m0/s1
InChIKeyOJYTXBVIRPCQQM-NHAQELONSA-N
XLogP3.39
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 2-(benzylamino)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-6-(trifluoromethyl)pyridine-3-carboxamide (CID 176931435) is 2-(benzylamino)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(benzylamino)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(benzylamino)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-6-(trifluoromethyl)pyridine-3-carboxamide is C[C@@H](/C=C/S(C)(=O)=O)NC(=O)c1ccc(C(F)(F)F)nc1NCc1ccccc1.
What is the InChIKey of 2-(benzylamino)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is OJYTXBVIRPCQQM-NHAQELONSA-N. The full InChI is InChI=1S/C19H20F3N3O3S/c1-13(10-11-29(2,27)28)24-18(26)15-8-9-16(19(20,21)22)25-17(15)23-12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,23,25)(H,24,26)/b11-10+/t13-/m0/s1.
What are the key properties of 2-(benzylamino)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-6-(trifluoromethyl)pyridine-3-carboxamide?
2-(benzylamino)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 427.45 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 176931435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).