3-iodo-1-N-[4-[[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-2-N-[(2S)-1-methylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide

C27H26F6IN5O3S — CID 58370419

IUPAC3-iodo-1-N-[4-[[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-2-N-[(2S)-1-methylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide
SMILESCO/N=C(/c1cn(Cc2ccc(NC(=O)c3cccc(I)c3C(=O)N[C@@H](C)CSC)c(C)c2)nc1C(F)(F)F)C(F)(F)F
InChIInChI=1S/C27H26F6IN5O3S/c1-14-10-16(11-39-12-18(22(37-39)26(28,29)30)23(38-42-3)27(31,32)33)8-9-20(14)36-24(40)17-6-5-7-19(34)21(17)25(41)35-15(2)13-43-4/h5-10,12,15H,11,13H2,1-4H3,(H,35,41)(H,36,40)/b38-23-/t15-/m0/s1
InChIKeyGCNZHNMRNLZYIZ-DAAWQEMESA-N
MW741.50 g/mol
LogP6.51
Rot. Bonds10

About 3-iodo-1-N-[4-[[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-2-N-[(2S)-1-methylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide

3-iodo-1-N-[4-[[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-2-N-[(2S)-1-methylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide (PubChem CID 58370419) has the molecular formula C27H26F6IN5O3S and a molecular weight of 741.50 g/mol. Its IUPAC name is 3-iodo-1-N-[4-[[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-2-N-[(2S)-1-methylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide.

Molecular Properties

Compound Name3-iodo-1-N-[4-[[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-2-N-[(2S)-1-methylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide
PubChem CID58370419
Molecular FormulaC27H26F6IN5O3S
Molecular Weight741.50 g/mol
Exact Mass741.07
IUPAC Name3-iodo-1-N-[4-[[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-2-N-[(2S)-1-methylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide
SMILESCO/N=C(/c1cn(Cc2ccc(NC(=O)c3cccc(I)c3C(=O)N[C@@H](C)CSC)c(C)c2)nc1C(F)(F)F)C(F)(F)F
InChIInChI=1S/C27H26F6IN5O3S/c1-14-10-16(11-39-12-18(22(37-39)26(28,29)30)23(38-42-3)27(31,32)33)8-9-20(14)36-24(40)17-6-5-7-19(34)21(17)25(41)35-15(2)13-43-4/h5-10,12,15H,11,13H2,1-4H3,(H,35,41)(H,36,40)/b38-23-/t15-/m0/s1
InChIKeyGCNZHNMRNLZYIZ-DAAWQEMESA-N
XLogP6.51
TPSA97.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.50
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-1-N-[4-[[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-2-N-[(2S)-1-methylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide?
The IUPAC name of 3-iodo-1-N-[4-[[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-2-N-[(2S)-1-methylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide (CID 58370419) is 3-iodo-1-N-[4-[[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-2-N-[(2S)-1-methylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide.
What is the SMILES notation for 3-iodo-1-N-[4-[[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-2-N-[(2S)-1-methylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide?
The canonical SMILES for 3-iodo-1-N-[4-[[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-2-N-[(2S)-1-methylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide is CO/N=C(/c1cn(Cc2ccc(NC(=O)c3cccc(I)c3C(=O)N[C@@H](C)CSC)c(C)c2)nc1C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-iodo-1-N-[4-[[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-2-N-[(2S)-1-methylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide?
The InChIKey is GCNZHNMRNLZYIZ-DAAWQEMESA-N. The full InChI is InChI=1S/C27H26F6IN5O3S/c1-14-10-16(11-39-12-18(22(37-39)26(28,29)30)23(38-42-3)27(31,32)33)8-9-20(14)36-24(40)17-6-5-7-19(34)21(17)25(41)35-15(2)13-43-4/h5-10,12,15H,11,13H2,1-4H3,(H,35,41)(H,36,40)/b38-23-/t15-/m0/s1.
What are the key properties of 3-iodo-1-N-[4-[[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-2-N-[(2S)-1-methylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide?
3-iodo-1-N-[4-[[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-2-N-[(2S)-1-methylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide has a molecular weight of 741.50 g/mol, XLogP of 6.51, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1-N-[4-[[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-2-N-[(2S)-1-methylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide is sourced from PubChem (CID 58370419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).