2-[3-[[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamoyl]-2-methylphenyl]propanoic acid

C29H25F7N2O4 — CID 123916812

IUPAC2-[3-[[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamoyl]-2-methylphenyl]propanoic acid
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1cccc(NC(=O)c2cccc(C(C)C(=O)O)c2C)c1
InChIInChI=1S/C29H25F7N2O4/c1-14-11-19(27(30,28(31,32)33)29(34,35)36)12-15(2)23(14)38-24(39)18-7-5-8-20(13-18)37-25(40)22-10-6-9-21(16(22)3)17(4)26(41)42/h5-13,17H,1-4H3,(H,37,40)(H,38,39)(H,41,42)
InChIKeyCOWXCCPNGWUQOC-UHFFFAOYSA-N
MW598.52 g/mol
LogP7.59
Rot. Bonds7

About 2-[3-[[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamoyl]-2-methylphenyl]propanoic acid

2-[3-[[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamoyl]-2-methylphenyl]propanoic acid (PubChem CID 123916812) has the molecular formula C29H25F7N2O4 and a molecular weight of 598.52 g/mol. Its IUPAC name is 2-[3-[[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamoyl]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-[[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamoyl]-2-methylphenyl]propanoic acid
PubChem CID123916812
Molecular FormulaC29H25F7N2O4
Molecular Weight598.52 g/mol
Exact Mass598.17
IUPAC Name2-[3-[[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamoyl]-2-methylphenyl]propanoic acid
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1cccc(NC(=O)c2cccc(C(C)C(=O)O)c2C)c1
InChIInChI=1S/C29H25F7N2O4/c1-14-11-19(27(30,28(31,32)33)29(34,35)36)12-15(2)23(14)38-24(39)18-7-5-8-20(13-18)37-25(40)22-10-6-9-21(16(22)3)17(4)26(41)42/h5-13,17H,1-4H3,(H,37,40)(H,38,39)(H,41,42)
InChIKeyCOWXCCPNGWUQOC-UHFFFAOYSA-N
XLogP7.59
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.52
LogP ≤ 57.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamoyl]phenyl]propanoic acid
CID 87301094
3-[(3-fluorobenzoyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
CID 42641226
2-fluoro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]pyridine-3-carboxamide
CID 58399658
N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]phenyl]-2-iodobenzamide
CID 87631106
N-[3-[[2,6-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]carbamoyl]phenyl]-2-methylbenzamide
CID 59202070
2-chloro-N-[3-[[2,6-dimethyl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide
CID 87298684
2-chloro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 87288749
3-benzamido-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide
CID 162620992
3-amino-4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
CID 59202372
3-chloro-N-[3-[[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]carbamoyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 42641000
N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-iodopyridine-3-carboxamide
CID 87289066
[1,1,1,3,3,3-hexafluoro-2-[4-[[3-[(4-fluorobenzoyl)amino]benzoyl]amino]-3,5-dimethylphenyl]propan-2-yl] methanesulfonate
CID 87361726

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamoyl]-2-methylphenyl]propanoic acid?
The IUPAC name of 2-[3-[[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamoyl]-2-methylphenyl]propanoic acid (CID 123916812) is 2-[3-[[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamoyl]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 2-[3-[[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamoyl]-2-methylphenyl]propanoic acid?
The canonical SMILES for 2-[3-[[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamoyl]-2-methylphenyl]propanoic acid is Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1cccc(NC(=O)c2cccc(C(C)C(=O)O)c2C)c1.
What is the InChIKey of 2-[3-[[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamoyl]-2-methylphenyl]propanoic acid?
The InChIKey is COWXCCPNGWUQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F7N2O4/c1-14-11-19(27(30,28(31,32)33)29(34,35)36)12-15(2)23(14)38-24(39)18-7-5-8-20(13-18)37-25(40)22-10-6-9-21(16(22)3)17(4)26(41)42/h5-13,17H,1-4H3,(H,37,40)(H,38,39)(H,41,42).
What are the key properties of 2-[3-[[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamoyl]-2-methylphenyl]propanoic acid?
2-[3-[[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamoyl]-2-methylphenyl]propanoic acid has a molecular weight of 598.52 g/mol, XLogP of 7.59, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamoyl]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 123916812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).