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

C26H21F7N2O2S — CID 166846831

IUPACN-[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
SMILESCSc1ccc2c(c1)CCNC2C(=O)Nc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c(F)c1
InChIInChI=1S/C26H21F7N2O2S/c1-38-18-7-9-20-15(12-18)10-11-34-22(20)23(36)35-17-6-8-19(21(27)13-17)14-2-4-16(5-3-14)24(37,25(28,29)30)26(31,32)33/h2-9,12-13,22,34,37H,10-11H2,1H3,(H,35,36)
InChIKeyRBTDWWKPLSZOBO-UHFFFAOYSA-N
MW558.52 g/mol
LogP6.35
Rot. Bonds5

About 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

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 (PubChem CID 166846831) has the molecular formula C26H21F7N2O2S and a molecular weight of 558.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID166846831
Molecular FormulaC26H21F7N2O2S
Molecular Weight558.52 g/mol
Exact Mass558.12
IUPAC NameN-[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
SMILESCSc1ccc2c(c1)CCNC2C(=O)Nc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c(F)c1
InChIInChI=1S/C26H21F7N2O2S/c1-38-18-7-9-20-15(12-18)10-11-34-22(20)23(36)35-17-6-8-19(21(27)13-17)14-2-4-16(5-3-14)24(37,25(28,29)30)26(31,32)33/h2-9,12-13,22,34,37H,10-11H2,1H3,(H,35,36)
InChIKeyRBTDWWKPLSZOBO-UHFFFAOYSA-N
XLogP6.35
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.52
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CSc1ccc2c(c1)CCNC2C(=O)Nc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c(F)c1.
What is the InChIKey of 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?
The InChIKey is RBTDWWKPLSZOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F7N2O2S/c1-38-18-7-9-20-15(12-18)10-11-34-22(20)23(36)35-17-6-8-19(21(27)13-17)14-2-4-16(5-3-14)24(37,25(28,29)30)26(31,32)33/h2-9,12-13,22,34,37H,10-11H2,1H3,(H,35,36).
What are the key properties of 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?
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 has a molecular weight of 558.52 g/mol, XLogP of 6.35, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166846831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).