5-[(1-fluorocyclopropyl)methylsulfanyl]-N-[4-(1,1,1,3,3-pentafluoro-2-hydroxybutan-2-yl)phenyl]-2,3-dihydro-1H-isoindole-1-carboxamide

C23H22F6N2O2S — CID 163717336

IUPAC5-[(1-fluorocyclopropyl)methylsulfanyl]-N-[4-(1,1,1,3,3-pentafluoro-2-hydroxybutan-2-yl)phenyl]-2,3-dihydro-1H-isoindole-1-carboxamide
SMILESCC(F)(F)C(O)(c1ccc(NC(=O)C2NCc3cc(SCC4(F)CC4)ccc32)cc1)C(F)(F)F
InChIInChI=1S/C23H22F6N2O2S/c1-20(24,25)22(33,23(27,28)29)14-2-4-15(5-3-14)31-19(32)18-17-7-6-16(10-13(17)11-30-18)34-12-21(26)8-9-21/h2-7,10,18,30,33H,8-9,11-12H2,1H3,(H,31,32)
InChIKeyKOMWXSGWZRBCDN-UHFFFAOYSA-N
MW504.50 g/mol
LogP5.47
Rot. Bonds7

About 5-[(1-fluorocyclopropyl)methylsulfanyl]-N-[4-(1,1,1,3,3-pentafluoro-2-hydroxybutan-2-yl)phenyl]-2,3-dihydro-1H-isoindole-1-carboxamide

5-[(1-fluorocyclopropyl)methylsulfanyl]-N-[4-(1,1,1,3,3-pentafluoro-2-hydroxybutan-2-yl)phenyl]-2,3-dihydro-1H-isoindole-1-carboxamide (PubChem CID 163717336) has the molecular formula C23H22F6N2O2S and a molecular weight of 504.50 g/mol. Its IUPAC name is 5-[(1-fluorocyclopropyl)methylsulfanyl]-N-[4-(1,1,1,3,3-pentafluoro-2-hydroxybutan-2-yl)phenyl]-2,3-dihydro-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name5-[(1-fluorocyclopropyl)methylsulfanyl]-N-[4-(1,1,1,3,3-pentafluoro-2-hydroxybutan-2-yl)phenyl]-2,3-dihydro-1H-isoindole-1-carboxamide
PubChem CID163717336
Molecular FormulaC23H22F6N2O2S
Molecular Weight504.50 g/mol
Exact Mass504.13
IUPAC Name5-[(1-fluorocyclopropyl)methylsulfanyl]-N-[4-(1,1,1,3,3-pentafluoro-2-hydroxybutan-2-yl)phenyl]-2,3-dihydro-1H-isoindole-1-carboxamide
SMILESCC(F)(F)C(O)(c1ccc(NC(=O)C2NCc3cc(SCC4(F)CC4)ccc32)cc1)C(F)(F)F
InChIInChI=1S/C23H22F6N2O2S/c1-20(24,25)22(33,23(27,28)29)14-2-4-15(5-3-14)31-19(32)18-17-7-6-16(10-13(17)11-30-18)34-12-21(26)8-9-21/h2-7,10,18,30,33H,8-9,11-12H2,1H3,(H,31,32)
InChIKeyKOMWXSGWZRBCDN-UHFFFAOYSA-N
XLogP5.47
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.50
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1H-isoindole-1-carboxamide
CID 154037515
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
N-[3-fluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-6-methylsulfanyl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 166846831
N-[3-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxamide
CID 129224482
5-[(1-fluorocyclopropyl)methylsulfonyl]-1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylic acid
CID 129205408
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
1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-(2-methylpropylsulfonyl)-1,3-dihydroisoindole-2-carboxylic acid
CID 129205269
tert-butyl 5-cyclopropylsulfonyl-1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]methyl]-1,3-dihydroisoindole-2-carboxylate
CID 165163054
1,1,1,3,3-pentafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]butan-2-ol
CID 156598959
(1S)-2-acetyl-6-ethylsulfonyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 157046300
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(2-hydroxyacetyl)-5-(methylsulfamoyl)-1,3-dihydroisoindole-1-carboxamide
CID 129205401

Frequently Asked Questions

What is the IUPAC name of 5-[(1-fluorocyclopropyl)methylsulfanyl]-N-[4-(1,1,1,3,3-pentafluoro-2-hydroxybutan-2-yl)phenyl]-2,3-dihydro-1H-isoindole-1-carboxamide?
The IUPAC name of 5-[(1-fluorocyclopropyl)methylsulfanyl]-N-[4-(1,1,1,3,3-pentafluoro-2-hydroxybutan-2-yl)phenyl]-2,3-dihydro-1H-isoindole-1-carboxamide (CID 163717336) is 5-[(1-fluorocyclopropyl)methylsulfanyl]-N-[4-(1,1,1,3,3-pentafluoro-2-hydroxybutan-2-yl)phenyl]-2,3-dihydro-1H-isoindole-1-carboxamide.
What is the SMILES notation for 5-[(1-fluorocyclopropyl)methylsulfanyl]-N-[4-(1,1,1,3,3-pentafluoro-2-hydroxybutan-2-yl)phenyl]-2,3-dihydro-1H-isoindole-1-carboxamide?
The canonical SMILES for 5-[(1-fluorocyclopropyl)methylsulfanyl]-N-[4-(1,1,1,3,3-pentafluoro-2-hydroxybutan-2-yl)phenyl]-2,3-dihydro-1H-isoindole-1-carboxamide is CC(F)(F)C(O)(c1ccc(NC(=O)C2NCc3cc(SCC4(F)CC4)ccc32)cc1)C(F)(F)F.
What is the InChIKey of 5-[(1-fluorocyclopropyl)methylsulfanyl]-N-[4-(1,1,1,3,3-pentafluoro-2-hydroxybutan-2-yl)phenyl]-2,3-dihydro-1H-isoindole-1-carboxamide?
The InChIKey is KOMWXSGWZRBCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F6N2O2S/c1-20(24,25)22(33,23(27,28)29)14-2-4-15(5-3-14)31-19(32)18-17-7-6-16(10-13(17)11-30-18)34-12-21(26)8-9-21/h2-7,10,18,30,33H,8-9,11-12H2,1H3,(H,31,32).
What are the key properties of 5-[(1-fluorocyclopropyl)methylsulfanyl]-N-[4-(1,1,1,3,3-pentafluoro-2-hydroxybutan-2-yl)phenyl]-2,3-dihydro-1H-isoindole-1-carboxamide?
5-[(1-fluorocyclopropyl)methylsulfanyl]-N-[4-(1,1,1,3,3-pentafluoro-2-hydroxybutan-2-yl)phenyl]-2,3-dihydro-1H-isoindole-1-carboxamide has a molecular weight of 504.50 g/mol, XLogP of 5.47, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-fluorocyclopropyl)methylsulfanyl]-N-[4-(1,1,1,3,3-pentafluoro-2-hydroxybutan-2-yl)phenyl]-2,3-dihydro-1H-isoindole-1-carboxamide is sourced from PubChem (CID 163717336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).