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

C24H22F6N2O6S — CID 129205157

IUPACN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(1-methoxycyclopropanecarbonyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide
SMILESCOC1(C(=O)N2Cc3cc(S(C)(=O)=O)ccc3C2C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CC1
InChIInChI=1S/C24H22F6N2O6S/c1-38-21(9-10-21)20(34)32-12-13-11-16(39(2,36)37)7-8-17(13)18(32)19(33)31-15-5-3-14(4-6-15)22(35,23(25,26)27)24(28,29)30/h3-8,11,18,35H,9-10,12H2,1-2H3,(H,31,33)
InChIKeyBMQZDSHUDJGVII-UHFFFAOYSA-N
MW580.50 g/mol
LogP3.60
Rot. Bonds6

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

N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(1-methoxycyclopropanecarbonyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide (PubChem CID 129205157) has the molecular formula C24H22F6N2O6S and a molecular weight of 580.50 g/mol. Its IUPAC name is N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(1-methoxycyclopropanecarbonyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide.

Molecular Properties

Compound NameN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(1-methoxycyclopropanecarbonyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide
PubChem CID129205157
Molecular FormulaC24H22F6N2O6S
Molecular Weight580.50 g/mol
Exact Mass580.11
IUPAC NameN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(1-methoxycyclopropanecarbonyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide
SMILESCOC1(C(=O)N2Cc3cc(S(C)(=O)=O)ccc3C2C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CC1
InChIInChI=1S/C24H22F6N2O6S/c1-38-21(9-10-21)20(34)32-12-13-11-16(39(2,36)37)7-8-17(13)18(32)19(33)31-15-5-3-14(4-6-15)22(35,23(25,26)27)24(28,29)30/h3-8,11,18,35H,9-10,12H2,1-2H3,(H,31,33)
InChIKeyBMQZDSHUDJGVII-UHFFFAOYSA-N
XLogP3.60
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.50
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(1-methoxycyclopropanecarbonyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide with MolForge

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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]-2-(1-methoxycyclopropanecarbonyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide?
The IUPAC name of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(1-methoxycyclopropanecarbonyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide (CID 129205157) is N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(1-methoxycyclopropanecarbonyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide.
What is the SMILES notation for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(1-methoxycyclopropanecarbonyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide?
The canonical SMILES for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(1-methoxycyclopropanecarbonyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide is COC1(C(=O)N2Cc3cc(S(C)(=O)=O)ccc3C2C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CC1.
What is the InChIKey of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(1-methoxycyclopropanecarbonyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide?
The InChIKey is BMQZDSHUDJGVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F6N2O6S/c1-38-21(9-10-21)20(34)32-12-13-11-16(39(2,36)37)7-8-17(13)18(32)19(33)31-15-5-3-14(4-6-15)22(35,23(25,26)27)24(28,29)30/h3-8,11,18,35H,9-10,12H2,1-2H3,(H,31,33).
What are the key properties of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(1-methoxycyclopropanecarbonyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide?
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(1-methoxycyclopropanecarbonyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide has a molecular weight of 580.50 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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]-2-(1-methoxycyclopropanecarbonyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide is sourced from PubChem (CID 129205157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).