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

C20H18ClF7N2O4S — CID 157046289

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;hydrochloride
SMILESCS(=O)(=O)c1ccc2c(c1)CCNC2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1F.Cl
InChIInChI=1S/C20H17F7N2O4S.ClH/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);1H
InChIKeyFGBXIMPYTFDHGF-UHFFFAOYSA-N
MW550.88 g/mol
LogP3.79
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;hydrochloride

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 (PubChem CID 157046289) has the molecular formula C20H18ClF7N2O4S and a molecular weight of 550.88 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;hydrochloride.

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;hydrochloride
PubChem CID157046289
Molecular FormulaC20H18ClF7N2O4S
Molecular Weight550.88 g/mol
Exact Mass550.06
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;hydrochloride
SMILESCS(=O)(=O)c1ccc2c(c1)CCNC2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1F.Cl
InChIInChI=1S/C20H17F7N2O4S.ClH/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);1H
InChIKeyFGBXIMPYTFDHGF-UHFFFAOYSA-N
XLogP3.79
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.88
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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;hydrochloride?
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;hydrochloride (CID 157046289) 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;hydrochloride.
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;hydrochloride?
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;hydrochloride is CS(=O)(=O)c1ccc2c(c1)CCNC2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1F.Cl.
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;hydrochloride?
The InChIKey is FGBXIMPYTFDHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F7N2O4S.ClH/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);1H.
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;hydrochloride?
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 has a molecular weight of 550.88 g/mol, XLogP of 3.79, 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;hydrochloride is sourced from PubChem (CID 157046289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).