1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methylsulfanylphenyl)benzene-1,2-dicarboxamide

C25H18F7IN2O2S — CID 139940791

IUPAC1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methylsulfanylphenyl)benzene-1,2-dicarboxamide
SMILESCSc1ccccc1NC(=O)c1c(I)cccc1C(=O)Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1C
InChIInChI=1S/C25H18F7IN2O2S/c1-13-12-14(23(26,24(27,28)29)25(30,31)32)10-11-17(13)34-21(36)15-6-5-7-16(33)20(15)22(37)35-18-8-3-4-9-19(18)38-2/h3-12H,1-2H3,(H,34,36)(H,35,37)
InChIKeyVFWSERRWKWXPMX-UHFFFAOYSA-N
MW670.39 g/mol
LogP8.12
Rot. Bonds6

About 1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methylsulfanylphenyl)benzene-1,2-dicarboxamide

1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methylsulfanylphenyl)benzene-1,2-dicarboxamide (PubChem CID 139940791) has the molecular formula C25H18F7IN2O2S and a molecular weight of 670.39 g/mol. Its IUPAC name is 1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methylsulfanylphenyl)benzene-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methylsulfanylphenyl)benzene-1,2-dicarboxamide
PubChem CID139940791
Molecular FormulaC25H18F7IN2O2S
Molecular Weight670.39 g/mol
Exact Mass670.00
IUPAC Name1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methylsulfanylphenyl)benzene-1,2-dicarboxamide
SMILESCSc1ccccc1NC(=O)c1c(I)cccc1C(=O)Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1C
InChIInChI=1S/C25H18F7IN2O2S/c1-13-12-14(23(26,24(27,28)29)25(30,31)32)10-11-17(13)34-21(36)15-6-5-7-16(33)20(15)22(37)35-18-8-3-4-9-19(18)38-2/h3-12H,1-2H3,(H,34,36)(H,35,37)
InChIKeyVFWSERRWKWXPMX-UHFFFAOYSA-N
XLogP8.12
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.39
LogP ≤ 58.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methylsulfanylphenyl)benzene-1,2-dicarboxamide?
The IUPAC name of 1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methylsulfanylphenyl)benzene-1,2-dicarboxamide (CID 139940791) is 1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methylsulfanylphenyl)benzene-1,2-dicarboxamide.
What is the SMILES notation for 1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methylsulfanylphenyl)benzene-1,2-dicarboxamide?
The canonical SMILES for 1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methylsulfanylphenyl)benzene-1,2-dicarboxamide is CSc1ccccc1NC(=O)c1c(I)cccc1C(=O)Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1C.
What is the InChIKey of 1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methylsulfanylphenyl)benzene-1,2-dicarboxamide?
The InChIKey is VFWSERRWKWXPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F7IN2O2S/c1-13-12-14(23(26,24(27,28)29)25(30,31)32)10-11-17(13)34-21(36)15-6-5-7-16(33)20(15)22(37)35-18-8-3-4-9-19(18)38-2/h3-12H,1-2H3,(H,34,36)(H,35,37).
What are the key properties of 1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methylsulfanylphenyl)benzene-1,2-dicarboxamide?
1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methylsulfanylphenyl)benzene-1,2-dicarboxamide has a molecular weight of 670.39 g/mol, XLogP of 8.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methylsulfanylphenyl)benzene-1,2-dicarboxamide is sourced from PubChem (CID 139940791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).