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

C22H17ClF7N3O2 — CID 118025641

IUPAC3-chloro-2-N-(2-cyanopropan-2-yl)-2-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]benzene-1,2-dicarboxamide
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1N(C(=O)c1c(Cl)cccc1C(N)=O)C(C)(C)C#N
InChIInChI=1S/C22H17ClF7N3O2/c1-11-9-12(20(24,21(25,26)27)22(28,29)30)7-8-15(11)33(19(2,3)10-31)18(35)16-13(17(32)34)5-4-6-14(16)23/h4-9H,1-3H3,(H2,32,34)
InChIKeyZAUKPYVJMMDXMP-UHFFFAOYSA-N
MW523.84 g/mol
LogP5.99
Rot. Bonds5

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

3-chloro-2-N-(2-cyanopropan-2-yl)-2-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]benzene-1,2-dicarboxamide (PubChem CID 118025641) has the molecular formula C22H17ClF7N3O2 and a molecular weight of 523.84 g/mol. Its IUPAC name is 3-chloro-2-N-(2-cyanopropan-2-yl)-2-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]benzene-1,2-dicarboxamide.

Molecular Properties

Compound Name3-chloro-2-N-(2-cyanopropan-2-yl)-2-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]benzene-1,2-dicarboxamide
PubChem CID118025641
Molecular FormulaC22H17ClF7N3O2
Molecular Weight523.84 g/mol
Exact Mass523.09
IUPAC Name3-chloro-2-N-(2-cyanopropan-2-yl)-2-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]benzene-1,2-dicarboxamide
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1N(C(=O)c1c(Cl)cccc1C(N)=O)C(C)(C)C#N
InChIInChI=1S/C22H17ClF7N3O2/c1-11-9-12(20(24,21(25,26)27)22(28,29)30)7-8-15(11)33(19(2,3)10-31)18(35)16-13(17(32)34)5-4-6-14(16)23/h4-9H,1-3H3,(H2,32,34)
InChIKeyZAUKPYVJMMDXMP-UHFFFAOYSA-N
XLogP5.99
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.84
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 87346425
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CID 154286649
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CID 87460613
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CID 123889396
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-N-(2-cyanopropan-2-yl)-2-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]benzene-1,2-dicarboxamide?
The IUPAC name of 3-chloro-2-N-(2-cyanopropan-2-yl)-2-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]benzene-1,2-dicarboxamide (CID 118025641) is 3-chloro-2-N-(2-cyanopropan-2-yl)-2-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]benzene-1,2-dicarboxamide.
What is the SMILES notation for 3-chloro-2-N-(2-cyanopropan-2-yl)-2-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]benzene-1,2-dicarboxamide?
The canonical SMILES for 3-chloro-2-N-(2-cyanopropan-2-yl)-2-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]benzene-1,2-dicarboxamide is Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1N(C(=O)c1c(Cl)cccc1C(N)=O)C(C)(C)C#N.
What is the InChIKey of 3-chloro-2-N-(2-cyanopropan-2-yl)-2-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]benzene-1,2-dicarboxamide?
The InChIKey is ZAUKPYVJMMDXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF7N3O2/c1-11-9-12(20(24,21(25,26)27)22(28,29)30)7-8-15(11)33(19(2,3)10-31)18(35)16-13(17(32)34)5-4-6-14(16)23/h4-9H,1-3H3,(H2,32,34).
What are the key properties of 3-chloro-2-N-(2-cyanopropan-2-yl)-2-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]benzene-1,2-dicarboxamide?
3-chloro-2-N-(2-cyanopropan-2-yl)-2-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]benzene-1,2-dicarboxamide has a molecular weight of 523.84 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-N-(2-cyanopropan-2-yl)-2-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]benzene-1,2-dicarboxamide is sourced from PubChem (CID 118025641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).