N-[[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-pyridin-2-ylmethyl]-2-(trifluoromethyl)benzamide

C21H20F3N5O3S — CID 46935751

IUPACN-[[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-pyridin-2-ylmethyl]-2-(trifluoromethyl)benzamide
SMILESCn1cnc(S(=O)(=O)N2CC(C(NC(=O)c3ccccc3C(F)(F)F)c3ccccn3)C2)c1
InChIInChI=1S/C21H20F3N5O3S/c1-28-12-18(26-13-28)33(31,32)29-10-14(11-29)19(17-8-4-5-9-25-17)27-20(30)15-6-2-3-7-16(15)21(22,23)24/h2-9,12-14,19H,10-11H2,1H3,(H,27,30)
InChIKeyVVCTZSDQGHAXPZ-UHFFFAOYSA-N
MW479.48 g/mol
LogP2.63
Rot. Bonds6

About N-[[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-pyridin-2-ylmethyl]-2-(trifluoromethyl)benzamide

N-[[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-pyridin-2-ylmethyl]-2-(trifluoromethyl)benzamide (PubChem CID 46935751) has the molecular formula C21H20F3N5O3S and a molecular weight of 479.48 g/mol. Its IUPAC name is N-[[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-pyridin-2-ylmethyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-pyridin-2-ylmethyl]-2-(trifluoromethyl)benzamide
PubChem CID46935751
Molecular FormulaC21H20F3N5O3S
Molecular Weight479.48 g/mol
Exact Mass479.12
IUPAC NameN-[[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-pyridin-2-ylmethyl]-2-(trifluoromethyl)benzamide
SMILESCn1cnc(S(=O)(=O)N2CC(C(NC(=O)c3ccccc3C(F)(F)F)c3ccccn3)C2)c1
InChIInChI=1S/C21H20F3N5O3S/c1-28-12-18(26-13-28)33(31,32)29-10-14(11-29)19(17-8-4-5-9-25-17)27-20(30)15-6-2-3-7-16(15)21(22,23)24/h2-9,12-14,19H,10-11H2,1H3,(H,27,30)
InChIKeyVVCTZSDQGHAXPZ-UHFFFAOYSA-N
XLogP2.63
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-pyridin-2-ylmethyl]-2-(trifluoromethyl)benzamide 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-[[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-pyridin-2-ylmethyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-pyridin-2-ylmethyl]-2-(trifluoromethyl)benzamide (CID 46935751) is N-[[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-pyridin-2-ylmethyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-pyridin-2-ylmethyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-pyridin-2-ylmethyl]-2-(trifluoromethyl)benzamide is Cn1cnc(S(=O)(=O)N2CC(C(NC(=O)c3ccccc3C(F)(F)F)c3ccccn3)C2)c1.
What is the InChIKey of N-[[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-pyridin-2-ylmethyl]-2-(trifluoromethyl)benzamide?
The InChIKey is VVCTZSDQGHAXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O3S/c1-28-12-18(26-13-28)33(31,32)29-10-14(11-29)19(17-8-4-5-9-25-17)27-20(30)15-6-2-3-7-16(15)21(22,23)24/h2-9,12-14,19H,10-11H2,1H3,(H,27,30).
What are the key properties of N-[[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-pyridin-2-ylmethyl]-2-(trifluoromethyl)benzamide?
N-[[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-pyridin-2-ylmethyl]-2-(trifluoromethyl)benzamide has a molecular weight of 479.48 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-pyridin-2-ylmethyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 46935751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).