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

C50H46F12I2N8O6S2 — CID 158365640

IUPAC1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-iodo-2-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-dicarboxamide;1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-iodo-2-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide
SMILESCSCC(C)NC(=O)c1c(I)cccc1C(=O)Nc1ccc(Cn2nc(C(F)(F)F)cc2C(F)(F)F)cc1C.Cc1cc(Cn2nc(C(F)(F)F)cc2C(F)(F)F)ccc1NC(=O)c1cccc(I)c1C(=O)NC(C)CS(C)(=O)=O
InChIInChI=1S/C25H23F6IN4O4S.C25H23F6IN4O2S/c1-13-9-15(11-36-20(25(29,30)31)10-19(35-36)24(26,27)28)7-8-18(13)34-22(37)16-5-4-6-17(32)21(16)23(38)33-14(2)12-41(3,39)40;1-13-9-15(11-36-20(25(29,30)31)10-19(35-36)24(26,27)28)7-8-18(13)34-22(37)16-5-4-6-17(32)21(16)23(38)33-14(2)12-39-3/h4-10,14H,11-12H2,1-3H3,(H,33,38)(H,34,37);4-10,14H,11-12H2,1-3H3,(H,33,38)(H,34,37)
InChIKeyGTZLXMTUJCVVCD-UHFFFAOYSA-N
MW1400.89 g/mol
LogP11.91
Rot. Bonds16

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

1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-iodo-2-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-dicarboxamide;1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-iodo-2-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide (PubChem CID 158365640) has the molecular formula C50H46F12I2N8O6S2 and a molecular weight of 1400.89 g/mol. Its IUPAC name is 1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-iodo-2-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-dicarboxamide;1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-iodo-2-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-iodo-2-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-dicarboxamide;1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-iodo-2-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide
PubChem CID158365640
Molecular FormulaC50H46F12I2N8O6S2
Molecular Weight1400.89 g/mol
Exact Mass1400.09
IUPAC Name1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-iodo-2-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-dicarboxamide;1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-iodo-2-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide
SMILESCSCC(C)NC(=O)c1c(I)cccc1C(=O)Nc1ccc(Cn2nc(C(F)(F)F)cc2C(F)(F)F)cc1C.Cc1cc(Cn2nc(C(F)(F)F)cc2C(F)(F)F)ccc1NC(=O)c1cccc(I)c1C(=O)NC(C)CS(C)(=O)=O
InChIInChI=1S/C25H23F6IN4O4S.C25H23F6IN4O2S/c1-13-9-15(11-36-20(25(29,30)31)10-19(35-36)24(26,27)28)7-8-18(13)34-22(37)16-5-4-6-17(32)21(16)23(38)33-14(2)12-41(3,39)40;1-13-9-15(11-36-20(25(29,30)31)10-19(35-36)24(26,27)28)7-8-18(13)34-22(37)16-5-4-6-17(32)21(16)23(38)33-14(2)12-39-3/h4-10,14H,11-12H2,1-3H3,(H,33,38)(H,34,37);4-10,14H,11-12H2,1-3H3,(H,33,38)(H,34,37)
InChIKeyGTZLXMTUJCVVCD-UHFFFAOYSA-N
XLogP11.91
TPSA186.18 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001400.89
LogP ≤ 511.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-iodo-2-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-dicarboxamide;1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-iodo-2-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide?
The IUPAC name of 1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-iodo-2-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-dicarboxamide;1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-iodo-2-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide (CID 158365640) is 1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-iodo-2-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-dicarboxamide;1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-iodo-2-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide.
What is the SMILES notation for 1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-iodo-2-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-dicarboxamide;1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-iodo-2-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide?
The canonical SMILES for 1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-iodo-2-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-dicarboxamide;1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-iodo-2-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide is CSCC(C)NC(=O)c1c(I)cccc1C(=O)Nc1ccc(Cn2nc(C(F)(F)F)cc2C(F)(F)F)cc1C.Cc1cc(Cn2nc(C(F)(F)F)cc2C(F)(F)F)ccc1NC(=O)c1cccc(I)c1C(=O)NC(C)CS(C)(=O)=O.
What is the InChIKey of 1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-iodo-2-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-dicarboxamide;1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-iodo-2-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide?
The InChIKey is GTZLXMTUJCVVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F6IN4O4S.C25H23F6IN4O2S/c1-13-9-15(11-36-20(25(29,30)31)10-19(35-36)24(26,27)28)7-8-18(13)34-22(37)16-5-4-6-17(32)21(16)23(38)33-14(2)12-41(3,39)40;1-13-9-15(11-36-20(25(29,30)31)10-19(35-36)24(26,27)28)7-8-18(13)34-22(37)16-5-4-6-17(32)21(16)23(38)33-14(2)12-39-3/h4-10,14H,11-12H2,1-3H3,(H,33,38)(H,34,37);4-10,14H,11-12H2,1-3H3,(H,33,38)(H,34,37).
What are the key properties of 1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-iodo-2-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-dicarboxamide;1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-iodo-2-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide?
1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-iodo-2-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-dicarboxamide;1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-iodo-2-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide has a molecular weight of 1400.89 g/mol, XLogP of 11.91, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-iodo-2-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-dicarboxamide;1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-iodo-2-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide is sourced from PubChem (CID 158365640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).