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

C20H17F7N2O4S — CID 157046290

IUPACN-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
SMILESCS(=O)(=O)c1ccc2c(c1)CCNC2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1F
InChIInChI=1S/C20H17F7N2O4S/c1-34(32,33)12-3-4-13-10(8-12)6-7-28-16(13)17(30)29-15-5-2-11(9-14(15)21)18(31,19(22,23)24)20(25,26)27/h2-5,8-9,16,28,31H,6-7H2,1H3,(H,29,30)
InChIKeyZEJCJYUOOUSUEQ-UHFFFAOYSA-N
MW514.42 g/mol
LogP3.37
Rot. Bonds4

About 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

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 (PubChem CID 157046290) has the molecular formula C20H17F7N2O4S and a molecular weight of 514.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
PubChem CID157046290
Molecular FormulaC20H17F7N2O4S
Molecular Weight514.42 g/mol
Exact Mass514.08
IUPAC NameN-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
SMILESCS(=O)(=O)c1ccc2c(c1)CCNC2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1F
InChIInChI=1S/C20H17F7N2O4S/c1-34(32,33)12-3-4-13-10(8-12)6-7-28-16(13)17(30)29-15-5-2-11(9-14(15)21)18(31,19(22,23)24)20(25,26)27/h2-5,8-9,16,28,31H,6-7H2,1H3,(H,29,30)
InChIKeyZEJCJYUOOUSUEQ-UHFFFAOYSA-N
XLogP3.37
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.42
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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
6-ethylsulfonyl-N-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 170046793
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
N-[4-(2-fluorophenyl)-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-yl]-6-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 175200742
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
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
tert-butyl 1-[[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonylisoindole-2-carboxylate
CID 129205193
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
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1H-isoindole-1-carboxamide
CID 154037515
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=O)(=O)c1ccc2c(c1)CCNC2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1F.
What is the InChIKey of 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?
The InChIKey is ZEJCJYUOOUSUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F7N2O4S/c1-34(32,33)12-3-4-13-10(8-12)6-7-28-16(13)17(30)29-15-5-2-11(9-14(15)21)18(31,19(22,23)24)20(25,26)27/h2-5,8-9,16,28,31H,6-7H2,1H3,(H,29,30).
What are the key properties of 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?
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 has a molecular weight of 514.42 g/mol, XLogP of 3.37, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157046290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).