N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxamide

C19H16F6N2O4S — CID 129205204

IUPACN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxamide
SMILESCS(=O)(=O)c1ccc2c(c1)CNC2C(=O)Nc1ccc(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)9-26-15(14)16(28)27-12-4-2-11(3-5-12)17(29,18(20,21)22)19(23,24)25/h2-8,15,26,29H,9H2,1H3,(H,27,28)
InChIKeyZXJQDXWAIPVBTF-UHFFFAOYSA-N
MW482.40 g/mol
LogP3.19
Rot. Bonds4

About N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxamide

N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxamide (PubChem CID 129205204) has the molecular formula C19H16F6N2O4S and a molecular weight of 482.40 g/mol. Its IUPAC name is N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxamide.

Molecular Properties

Compound NameN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxamide
PubChem CID129205204
Molecular FormulaC19H16F6N2O4S
Molecular Weight482.40 g/mol
Exact Mass482.07
IUPAC NameN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxamide
SMILESCS(=O)(=O)c1ccc2c(c1)CNC2C(=O)Nc1ccc(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)9-26-15(14)16(28)27-12-4-2-11(3-5-12)17(29,18(20,21)22)19(23,24)25/h2-8,15,26,29H,9H2,1H3,(H,27,28)
InChIKeyZXJQDXWAIPVBTF-UHFFFAOYSA-N
XLogP3.19
TPSA95.50 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 ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxamide?
The IUPAC name of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxamide (CID 129205204) is N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxamide.
What is the SMILES notation for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxamide?
The canonical SMILES for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxamide is CS(=O)(=O)c1ccc2c(c1)CNC2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxamide?
The InChIKey is ZXJQDXWAIPVBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F6N2O4S/c1-32(30,31)13-6-7-14-10(8-13)9-26-15(14)16(28)27-12-4-2-11(3-5-12)17(29,18(20,21)22)19(23,24)25/h2-8,15,26,29H,9H2,1H3,(H,27,28).
What are the key properties of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxamide?
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxamide has a molecular weight of 482.40 g/mol, XLogP of 3.19, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxamide is sourced from PubChem (CID 129205204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).