N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-[hydroxy-[(2-methyl-1-methylsulfanylpropan-2-yl)amino]methyl]-3-iodobenzamide

C23H24F7IN2O2S — CID 163591034

IUPACN-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-[hydroxy-[(2-methyl-1-methylsulfanylpropan-2-yl)amino]methyl]-3-iodobenzamide
SMILESCSCC(C)(C)NC(O)c1c(I)cccc1C(=O)Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1C
InChIInChI=1S/C23H24F7IN2O2S/c1-12-10-13(21(24,22(25,26)27)23(28,29)30)8-9-16(12)32-18(34)14-6-5-7-15(31)17(14)19(35)33-20(2,3)11-36-4/h5-10,19,33,35H,11H2,1-4H3,(H,32,34)
InChIKeyGPOHUYSUJHOJQO-UHFFFAOYSA-N
MW652.41 g/mol
LogP6.86
Rot. Bonds8

About N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-[hydroxy-[(2-methyl-1-methylsulfanylpropan-2-yl)amino]methyl]-3-iodobenzamide

N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-[hydroxy-[(2-methyl-1-methylsulfanylpropan-2-yl)amino]methyl]-3-iodobenzamide (PubChem CID 163591034) has the molecular formula C23H24F7IN2O2S and a molecular weight of 652.41 g/mol. Its IUPAC name is N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-[hydroxy-[(2-methyl-1-methylsulfanylpropan-2-yl)amino]methyl]-3-iodobenzamide.

Molecular Properties

Compound NameN-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-[hydroxy-[(2-methyl-1-methylsulfanylpropan-2-yl)amino]methyl]-3-iodobenzamide
PubChem CID163591034
Molecular FormulaC23H24F7IN2O2S
Molecular Weight652.41 g/mol
Exact Mass652.05
IUPAC NameN-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-[hydroxy-[(2-methyl-1-methylsulfanylpropan-2-yl)amino]methyl]-3-iodobenzamide
SMILESCSCC(C)(C)NC(O)c1c(I)cccc1C(=O)Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1C
InChIInChI=1S/C23H24F7IN2O2S/c1-12-10-13(21(24,22(25,26)27)23(28,29)30)8-9-16(12)32-18(34)14-6-5-7-15(31)17(14)19(35)33-20(2,3)11-36-4/h5-10,19,33,35H,11H2,1-4H3,(H,32,34)
InChIKeyGPOHUYSUJHOJQO-UHFFFAOYSA-N
XLogP6.86
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.41
LogP ≤ 56.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-[hydroxy-[(2-methyl-1-methylsulfanylpropan-2-yl)amino]methyl]-3-iodobenzamide?
The IUPAC name of N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-[hydroxy-[(2-methyl-1-methylsulfanylpropan-2-yl)amino]methyl]-3-iodobenzamide (CID 163591034) is N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-[hydroxy-[(2-methyl-1-methylsulfanylpropan-2-yl)amino]methyl]-3-iodobenzamide.
What is the SMILES notation for N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-[hydroxy-[(2-methyl-1-methylsulfanylpropan-2-yl)amino]methyl]-3-iodobenzamide?
The canonical SMILES for N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-[hydroxy-[(2-methyl-1-methylsulfanylpropan-2-yl)amino]methyl]-3-iodobenzamide is CSCC(C)(C)NC(O)c1c(I)cccc1C(=O)Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1C.
What is the InChIKey of N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-[hydroxy-[(2-methyl-1-methylsulfanylpropan-2-yl)amino]methyl]-3-iodobenzamide?
The InChIKey is GPOHUYSUJHOJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F7IN2O2S/c1-12-10-13(21(24,22(25,26)27)23(28,29)30)8-9-16(12)32-18(34)14-6-5-7-15(31)17(14)19(35)33-20(2,3)11-36-4/h5-10,19,33,35H,11H2,1-4H3,(H,32,34).
What are the key properties of N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-[hydroxy-[(2-methyl-1-methylsulfanylpropan-2-yl)amino]methyl]-3-iodobenzamide?
N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-[hydroxy-[(2-methyl-1-methylsulfanylpropan-2-yl)amino]methyl]-3-iodobenzamide has a molecular weight of 652.41 g/mol, XLogP of 6.86, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-[hydroxy-[(2-methyl-1-methylsulfanylpropan-2-yl)amino]methyl]-3-iodobenzamide is sourced from PubChem (CID 163591034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).