3-(2,5-dichloropyrrol-1-yl)-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-N-propan-2-ylbenzene-1,2-dicarboxamide

C25H20Cl2F7N3O2 — CID 10121416

IUPAC3-(2,5-dichloropyrrol-1-yl)-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-N-propan-2-ylbenzene-1,2-dicarboxamide
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)c1cccc(-n2c(Cl)ccc2Cl)c1C(=O)NC(C)C
InChIInChI=1S/C25H20Cl2F7N3O2/c1-12(2)35-22(39)20-15(5-4-6-17(20)37-18(26)9-10-19(37)27)21(38)36-16-8-7-14(11-13(16)3)23(28,24(29,30)31)25(32,33)34/h4-12H,1-3H3,(H,35,39)(H,36,38)
InChIKeyYRHGWIWPDGHCAC-UHFFFAOYSA-N
MW598.35 g/mol
LogP7.77
Rot. Bonds6

About 3-(2,5-dichloropyrrol-1-yl)-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-N-propan-2-ylbenzene-1,2-dicarboxamide

3-(2,5-dichloropyrrol-1-yl)-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-N-propan-2-ylbenzene-1,2-dicarboxamide (PubChem CID 10121416) has the molecular formula C25H20Cl2F7N3O2 and a molecular weight of 598.35 g/mol. Its IUPAC name is 3-(2,5-dichloropyrrol-1-yl)-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-N-propan-2-ylbenzene-1,2-dicarboxamide.

Molecular Properties

Compound Name3-(2,5-dichloropyrrol-1-yl)-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-N-propan-2-ylbenzene-1,2-dicarboxamide
PubChem CID10121416
Molecular FormulaC25H20Cl2F7N3O2
Molecular Weight598.35 g/mol
Exact Mass597.08
IUPAC Name3-(2,5-dichloropyrrol-1-yl)-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-N-propan-2-ylbenzene-1,2-dicarboxamide
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)c1cccc(-n2c(Cl)ccc2Cl)c1C(=O)NC(C)C
InChIInChI=1S/C25H20Cl2F7N3O2/c1-12(2)35-22(39)20-15(5-4-6-17(20)37-18(26)9-10-19(37)27)21(38)36-16-8-7-14(11-13(16)3)23(28,24(29,30)31)25(32,33)34/h4-12H,1-3H3,(H,35,39)(H,36,38)
InChIKeyYRHGWIWPDGHCAC-UHFFFAOYSA-N
XLogP7.77
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.35
LogP ≤ 57.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 139981427
1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(1-methylsulfinylpropan-2-yl)benzene-1,2-dicarboxamide
CID 74401022
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CID 143534802
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CID 58601437

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dichloropyrrol-1-yl)-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-N-propan-2-ylbenzene-1,2-dicarboxamide?
The IUPAC name of 3-(2,5-dichloropyrrol-1-yl)-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-N-propan-2-ylbenzene-1,2-dicarboxamide (CID 10121416) is 3-(2,5-dichloropyrrol-1-yl)-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-N-propan-2-ylbenzene-1,2-dicarboxamide.
What is the SMILES notation for 3-(2,5-dichloropyrrol-1-yl)-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-N-propan-2-ylbenzene-1,2-dicarboxamide?
The canonical SMILES for 3-(2,5-dichloropyrrol-1-yl)-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-N-propan-2-ylbenzene-1,2-dicarboxamide is Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)c1cccc(-n2c(Cl)ccc2Cl)c1C(=O)NC(C)C.
What is the InChIKey of 3-(2,5-dichloropyrrol-1-yl)-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-N-propan-2-ylbenzene-1,2-dicarboxamide?
The InChIKey is YRHGWIWPDGHCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2F7N3O2/c1-12(2)35-22(39)20-15(5-4-6-17(20)37-18(26)9-10-19(37)27)21(38)36-16-8-7-14(11-13(16)3)23(28,24(29,30)31)25(32,33)34/h4-12H,1-3H3,(H,35,39)(H,36,38).
What are the key properties of 3-(2,5-dichloropyrrol-1-yl)-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-N-propan-2-ylbenzene-1,2-dicarboxamide?
3-(2,5-dichloropyrrol-1-yl)-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-N-propan-2-ylbenzene-1,2-dicarboxamide has a molecular weight of 598.35 g/mol, XLogP of 7.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dichloropyrrol-1-yl)-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-N-propan-2-ylbenzene-1,2-dicarboxamide is sourced from PubChem (CID 10121416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).