1-N-[4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylphenyl]-3-iodo-2-N-[(2S)-1-methylsulfonylpropan-2-yl]benzene-1,2-dicarboxamide

About 1-N-[4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylphenyl]-3-iodo-2-N-[(2S)-1-methylsulfonylpropan-2-yl]benzene-1,2-dicarboxamide

1-N-[4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylphenyl]-3-iodo-2-N-[(2S)-1-methylsulfonylpropan-2-yl]benzene-1,2-dicarboxamide (PubChem CID 87346386) has the molecular formula C24H22F6IN5O4S and a molecular weight of 717.43 g/mol. Its IUPAC name is 1-N-[4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylphenyl]-3-iodo-2-N-[(2S)-1-methylsulfonylpropan-2-yl]benzene-1,2-dicarboxamide.

Molecular Properties

Compound Name	1-N-[4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylphenyl]-3-iodo-2-N-[(2S)-1-methylsulfonylpropan-2-yl]benzene-1,2-dicarboxamide
PubChem CID	87346386
Molecular Formula	C24H22F6IN5O4S
Molecular Weight	717.43 g/mol
Exact Mass	717.03
IUPAC Name	1-N-[4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylphenyl]-3-iodo-2-N-[(2S)-1-methylsulfonylpropan-2-yl]benzene-1,2-dicarboxamide
SMILES	Cc1cc(Cn2nc(C(F)(F)F)nc2C(F)(F)F)ccc1NC(=O)c1cccc(I)c1C(=O)N[C@@H](C)CS(C)(=O)=O
InChI	InChI=1S/C24H22F6IN5O4S/c1-12-9-14(10-36-22(24(28,29)30)34-21(35-36)23(25,26)27)7-8-17(12)33-19(37)15-5-4-6-16(31)18(15)20(38)32-13(2)11-41(3,39)40/h4-9,13H,10-11H2,1-3H3,(H,32,38)(H,33,37)/t13-/m0/s1
InChIKey	HWTHZTIQAZZVRX-ZDUSSCGKSA-N
XLogP	4.69
TPSA	123.05 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	717.43
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylphenyl]-3-iodo-2-N-[(2S)-1-methylsulfonylpropan-2-yl]benzene-1,2-dicarboxamide?

The IUPAC name of 1-N-[4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylphenyl]-3-iodo-2-N-[(2S)-1-methylsulfonylpropan-2-yl]benzene-1,2-dicarboxamide (CID 87346386) is 1-N-[4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylphenyl]-3-iodo-2-N-[(2S)-1-methylsulfonylpropan-2-yl]benzene-1,2-dicarboxamide.

What is the SMILES notation for 1-N-[4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylphenyl]-3-iodo-2-N-[(2S)-1-methylsulfonylpropan-2-yl]benzene-1,2-dicarboxamide?

The canonical SMILES for 1-N-[4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylphenyl]-3-iodo-2-N-[(2S)-1-methylsulfonylpropan-2-yl]benzene-1,2-dicarboxamide is Cc1cc(Cn2nc(C(F)(F)F)nc2C(F)(F)F)ccc1NC(=O)c1cccc(I)c1C(=O)N[C@@H](C)CS(C)(=O)=O.

What is the InChIKey of 1-N-[4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylphenyl]-3-iodo-2-N-[(2S)-1-methylsulfonylpropan-2-yl]benzene-1,2-dicarboxamide?

The InChIKey is HWTHZTIQAZZVRX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H22F6IN5O4S/c1-12-9-14(10-36-22(24(28,29)30)34-21(35-36)23(25,26)27)7-8-17(12)33-19(37)15-5-4-6-16(31)18(15)20(38)32-13(2)11-41(3,39)40/h4-9,13H,10-11H2,1-3H3,(H,32,38)(H,33,37)/t13-/m0/s1.

What are the key properties of 1-N-[4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylphenyl]-3-iodo-2-N-[(2S)-1-methylsulfonylpropan-2-yl]benzene-1,2-dicarboxamide?

1-N-[4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylphenyl]-3-iodo-2-N-[(2S)-1-methylsulfonylpropan-2-yl]benzene-1,2-dicarboxamide has a molecular weight of 717.43 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylphenyl]-3-iodo-2-N-[(2S)-1-methylsulfonylpropan-2-yl]benzene-1,2-dicarboxamide is sourced from PubChem (CID 87346386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).