1-[[4-[1,1,1,3,3,3-hexafluoro-2-(2-methyltetrazol-5-yl)propan-2-yl]phenyl]carbamoyl]-5-methylsulfonylisoindole-2-carboxylic acid

C22H16F6N6O5S — CID 137362898

IUPAC1-[[4-[1,1,1,3,3,3-hexafluoro-2-(2-methyltetrazol-5-yl)propan-2-yl]phenyl]carbamoyl]-5-methylsulfonylisoindole-2-carboxylic acid
SMILESCn1nnc(C(c2ccc(NC(=O)c3c4ccc(S(C)(=O)=O)cc4cn3C(=O)O)cc2)(C(F)(F)F)C(F)(F)F)n1
InChIInChI=1S/C22H16F6N6O5S/c1-33-31-18(30-32-33)20(21(23,24)25,22(26,27)28)12-3-5-13(6-4-12)29-17(35)16-15-8-7-14(40(2,38)39)9-11(15)10-34(16)19(36)37/h3-10H,1-2H3,(H,29,35)(H,36,37)
InChIKeyBDJRMAHFRXCZQJ-UHFFFAOYSA-N
MW590.46 g/mol
LogP3.76
Rot. Bonds5

About 1-[[4-[1,1,1,3,3,3-hexafluoro-2-(2-methyltetrazol-5-yl)propan-2-yl]phenyl]carbamoyl]-5-methylsulfonylisoindole-2-carboxylic acid

1-[[4-[1,1,1,3,3,3-hexafluoro-2-(2-methyltetrazol-5-yl)propan-2-yl]phenyl]carbamoyl]-5-methylsulfonylisoindole-2-carboxylic acid (PubChem CID 137362898) has the molecular formula C22H16F6N6O5S and a molecular weight of 590.46 g/mol. Its IUPAC name is 1-[[4-[1,1,1,3,3,3-hexafluoro-2-(2-methyltetrazol-5-yl)propan-2-yl]phenyl]carbamoyl]-5-methylsulfonylisoindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[1,1,1,3,3,3-hexafluoro-2-(2-methyltetrazol-5-yl)propan-2-yl]phenyl]carbamoyl]-5-methylsulfonylisoindole-2-carboxylic acid
PubChem CID137362898
Molecular FormulaC22H16F6N6O5S
Molecular Weight590.46 g/mol
Exact Mass590.08
IUPAC Name1-[[4-[1,1,1,3,3,3-hexafluoro-2-(2-methyltetrazol-5-yl)propan-2-yl]phenyl]carbamoyl]-5-methylsulfonylisoindole-2-carboxylic acid
SMILESCn1nnc(C(c2ccc(NC(=O)c3c4ccc(S(C)(=O)=O)cc4cn3C(=O)O)cc2)(C(F)(F)F)C(F)(F)F)n1
InChIInChI=1S/C22H16F6N6O5S/c1-33-31-18(30-32-33)20(21(23,24)25,22(26,27)28)12-3-5-13(6-4-12)29-17(35)16-15-8-7-14(40(2,38)39)9-11(15)10-34(16)19(36)37/h3-10H,1-2H3,(H,29,35)(H,36,37)
InChIKeyBDJRMAHFRXCZQJ-UHFFFAOYSA-N
XLogP3.76
TPSA149.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.46
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

5-methylsulfonyl-1-[[4-[1,1,1,4-tetrafluoro-2-(trifluoromethyl)butan-2-yl]phenyl]carbamoyl]isoindole-2-carboxylic acid
CID 146473590
1-[[4-[1,1,1,3,3,3-hexafluoro-2-(2-methyltetrazol-5-yl)propan-2-yl]phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylic acid
CID 137362899
2-acetyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonylisoindole-1-carboxamide
CID 175163696
tert-butyl 1-[[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonylisoindole-2-carboxylate
CID 129205193
5-[3,5-bis(trifluoromethyl)phenyl]-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 87236285
4,6-dimethyl-N-(4-methylsulfonylphenyl)pyrimidine-2-carboxamide
CID 146080206
N-(4-methylsulfonylphenyl)-2-phenyltetrazole-5-carboxamide
CID 71791318
1-methyl-N-(3-methylsulfonylphenyl)triazole-4-carboxamide
CID 110461981
4-[1,1,1,3,3,3-hexafluoro-2-(4-methylsulfonylphenyl)propan-2-yl]phenol
CID 21200860
3-methyl-6-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide
CID 36995856
3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-6-methylsulfonyl-3-propan-2-yl-1H-isoindole-2-carboxylic acid
CID 175154311
1-[[4-[4-(cyclopropylamino)-1,1,1-trifluoro-4-oxo-2-(trifluoromethyl)butan-2-yl]phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylic acid
CID 146473813

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[1,1,1,3,3,3-hexafluoro-2-(2-methyltetrazol-5-yl)propan-2-yl]phenyl]carbamoyl]-5-methylsulfonylisoindole-2-carboxylic acid?
The IUPAC name of 1-[[4-[1,1,1,3,3,3-hexafluoro-2-(2-methyltetrazol-5-yl)propan-2-yl]phenyl]carbamoyl]-5-methylsulfonylisoindole-2-carboxylic acid (CID 137362898) is 1-[[4-[1,1,1,3,3,3-hexafluoro-2-(2-methyltetrazol-5-yl)propan-2-yl]phenyl]carbamoyl]-5-methylsulfonylisoindole-2-carboxylic acid.
What is the SMILES notation for 1-[[4-[1,1,1,3,3,3-hexafluoro-2-(2-methyltetrazol-5-yl)propan-2-yl]phenyl]carbamoyl]-5-methylsulfonylisoindole-2-carboxylic acid?
The canonical SMILES for 1-[[4-[1,1,1,3,3,3-hexafluoro-2-(2-methyltetrazol-5-yl)propan-2-yl]phenyl]carbamoyl]-5-methylsulfonylisoindole-2-carboxylic acid is Cn1nnc(C(c2ccc(NC(=O)c3c4ccc(S(C)(=O)=O)cc4cn3C(=O)O)cc2)(C(F)(F)F)C(F)(F)F)n1.
What is the InChIKey of 1-[[4-[1,1,1,3,3,3-hexafluoro-2-(2-methyltetrazol-5-yl)propan-2-yl]phenyl]carbamoyl]-5-methylsulfonylisoindole-2-carboxylic acid?
The InChIKey is BDJRMAHFRXCZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F6N6O5S/c1-33-31-18(30-32-33)20(21(23,24)25,22(26,27)28)12-3-5-13(6-4-12)29-17(35)16-15-8-7-14(40(2,38)39)9-11(15)10-34(16)19(36)37/h3-10H,1-2H3,(H,29,35)(H,36,37).
What are the key properties of 1-[[4-[1,1,1,3,3,3-hexafluoro-2-(2-methyltetrazol-5-yl)propan-2-yl]phenyl]carbamoyl]-5-methylsulfonylisoindole-2-carboxylic acid?
1-[[4-[1,1,1,3,3,3-hexafluoro-2-(2-methyltetrazol-5-yl)propan-2-yl]phenyl]carbamoyl]-5-methylsulfonylisoindole-2-carboxylic acid has a molecular weight of 590.46 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[1,1,1,3,3,3-hexafluoro-2-(2-methyltetrazol-5-yl)propan-2-yl]phenyl]carbamoyl]-5-methylsulfonylisoindole-2-carboxylic acid is sourced from PubChem (CID 137362898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).