1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2,3-dihydroisoindole-1-carboxamide

C19H16F6N2O4S — CID 154037512

IUPAC1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2,3-dihydroisoindole-1-carboxamide
SMILESCS(=O)(=O)c1ccc2c(c1)CNC2(C(N)=O)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C19H16F6N2O4S/c1-32(30,31)13-6-7-14-10(8-13)9-27-16(14,15(26)28)11-2-4-12(5-3-11)17(29,18(20,21)22)19(23,24)25/h2-8,27,29H,9H2,1H3,(H2,26,28)
InChIKeyICXJFJOIDULAAQ-UHFFFAOYSA-N
MW482.40 g/mol
LogP2.23
Rot. Bonds4

About 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2,3-dihydroisoindole-1-carboxamide

1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2,3-dihydroisoindole-1-carboxamide (PubChem CID 154037512) has the molecular formula C19H16F6N2O4S and a molecular weight of 482.40 g/mol. Its IUPAC name is 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2,3-dihydroisoindole-1-carboxamide.

Molecular Properties

Compound Name1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2,3-dihydroisoindole-1-carboxamide
PubChem CID154037512
Molecular FormulaC19H16F6N2O4S
Molecular Weight482.40 g/mol
Exact Mass482.07
IUPAC Name1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2,3-dihydroisoindole-1-carboxamide
SMILESCS(=O)(=O)c1ccc2c(c1)CNC2(C(N)=O)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C19H16F6N2O4S/c1-32(30,31)13-6-7-14-10(8-13)9-27-16(14,15(26)28)11-2-4-12(5-3-11)17(29,18(20,21)22)19(23,24)25/h2-8,27,29H,9H2,1H3,(H2,26,28)
InChIKeyICXJFJOIDULAAQ-UHFFFAOYSA-N
XLogP2.23
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.40
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(2-acetyl-1-carbamoyl-5-methylsulfonyl-3H-isoindol-1-yl)phenyl]-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid
CID 175335982
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
3-(9H-fluoren-9-yl)-3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-6-methylsulfonyl-1H-isoindole-2-carboxylic acid
CID 129205315
2-acetyl-N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide
CID 166846821
N-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 157046290
N-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrochloride
CID 157046289
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(3-methylbutyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide
CID 152722818
5-methylsulfonyl-2,3-dihydro-1H-isoindole
CID 122493957
benzyl 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate
CID 135188626
[2-(1-methylcyclopropyl)-5-methylsulfonylphenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 59853676
1,1,1,3,3,3-hexafluoro-2-[4-[3-(4-fluorophenyl)sulfonyl-1-methylsulfonylpyrrolidin-3-yl]phenyl]propan-2-ol
CID 118217583
acetamide;acetylene;1,1,1,3,3,3-hexafluoro-2-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]propan-2-ol
CID 144805036

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2,3-dihydroisoindole-1-carboxamide?
The IUPAC name of 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2,3-dihydroisoindole-1-carboxamide (CID 154037512) is 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2,3-dihydroisoindole-1-carboxamide.
What is the SMILES notation for 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2,3-dihydroisoindole-1-carboxamide?
The canonical SMILES for 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2,3-dihydroisoindole-1-carboxamide is CS(=O)(=O)c1ccc2c(c1)CNC2(C(N)=O)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2,3-dihydroisoindole-1-carboxamide?
The InChIKey is ICXJFJOIDULAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F6N2O4S/c1-32(30,31)13-6-7-14-10(8-13)9-27-16(14,15(26)28)11-2-4-12(5-3-11)17(29,18(20,21)22)19(23,24)25/h2-8,27,29H,9H2,1H3,(H2,26,28).
What are the key properties of 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2,3-dihydroisoindole-1-carboxamide?
1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2,3-dihydroisoindole-1-carboxamide has a molecular weight of 482.40 g/mol, XLogP of 2.23, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2,3-dihydroisoindole-1-carboxamide is sourced from PubChem (CID 154037512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).