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

C19H18F4N2O4S — CID 129224482

IUPACN-[3-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxamide
SMILESCC(O)(c1ccc(NC(=O)C2NCc3cc(S(C)(=O)=O)ccc32)cc1F)C(F)(F)F
InChIInChI=1S/C19H18F4N2O4S/c1-18(27,19(21,22)23)14-6-3-11(8-15(14)20)25-17(26)16-13-5-4-12(30(2,28)29)7-10(13)9-24-16/h3-8,16,24,27H,9H2,1-2H3,(H,25,26)
InChIKeyXCXVLQZJLYPRTE-UHFFFAOYSA-N
MW446.42 g/mol
LogP2.78
Rot. Bonds4

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

N-[3-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxamide (PubChem CID 129224482) has the molecular formula C19H18F4N2O4S and a molecular weight of 446.42 g/mol. Its IUPAC name is N-[3-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxamide
PubChem CID129224482
Molecular FormulaC19H18F4N2O4S
Molecular Weight446.42 g/mol
Exact Mass446.09
IUPAC NameN-[3-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxamide
SMILESCC(O)(c1ccc(NC(=O)C2NCc3cc(S(C)(=O)=O)ccc32)cc1F)C(F)(F)F
InChIInChI=1S/C19H18F4N2O4S/c1-18(27,19(21,22)23)14-6-3-11(8-15(14)20)25-17(26)16-13-5-4-12(30(2,28)29)7-10(13)9-24-16/h3-8,16,24,27H,9H2,1-2H3,(H,25,26)
InChIKeyXCXVLQZJLYPRTE-UHFFFAOYSA-N
XLogP2.78
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.42
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 1-[[3-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate
CID 129224399
tert-butyl 1-[[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate
CID 129205423
5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxylic acid
CID 91928411
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
5-[(1-cyanocyclopropyl)methylsulfonyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1H-isoindole-1-carboxamide
CID 129205260
2-(1-hydroxycyclopropanecarbonyl)-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide
CID 129224486
2-(1-fluorocyclopropanecarbonyl)-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide
CID 129224500
5-methylsulfonyl-2-(oxetane-2-carbonyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide
CID 129224457
2-(1-methoxycyclopentanecarbonyl)-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide
CID 129224488
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1H-isoindole-1-carboxamide
CID 154037515
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

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxamide?
The IUPAC name of N-[3-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxamide (CID 129224482) is N-[3-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxamide?
The canonical SMILES for N-[3-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxamide is CC(O)(c1ccc(NC(=O)C2NCc3cc(S(C)(=O)=O)ccc32)cc1F)C(F)(F)F.
What is the InChIKey of N-[3-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxamide?
The InChIKey is XCXVLQZJLYPRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N2O4S/c1-18(27,19(21,22)23)14-6-3-11(8-15(14)20)25-17(26)16-13-5-4-12(30(2,28)29)7-10(13)9-24-16/h3-8,16,24,27H,9H2,1-2H3,(H,25,26).
What are the key properties of N-[3-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxamide?
N-[3-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxamide has a molecular weight of 446.42 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxamide is sourced from PubChem (CID 129224482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).