(1S,3R)-1-[2,6-difluoro-4-[[3-(3-fluoropropyl)cyclobutyl]amino]phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid

C26H28F6N2O2 — CID 174194335

IUPAC(1S,3R)-1-[2,6-difluoro-4-[[3-(3-fluoropropyl)cyclobutyl]amino]phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
SMILESC[C@@H]1Cc2cc(C(=O)O)ccc2[C@@H](c2c(F)cc(NC3CC(CCCF)C3)cc2F)N1CC(F)(F)F
InChIInChI=1S/C26H28F6N2O2/c1-14-7-17-10-16(25(35)36)4-5-20(17)24(34(14)13-26(30,31)32)23-21(28)11-19(12-22(23)29)33-18-8-15(9-18)3-2-6-27/h4-5,10-12,14-15,18,24,33H,2-3,6-9,13H2,1H3,(H,35,36)/t14-,15?,18?,24+/m1/s1
InChIKeyASFZLOWKORDYSX-ZVPBZAOISA-N
MW514.51 g/mol
LogP6.50
Rot. Bonds8

About (1S,3R)-1-[2,6-difluoro-4-[[3-(3-fluoropropyl)cyclobutyl]amino]phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid

(1S,3R)-1-[2,6-difluoro-4-[[3-(3-fluoropropyl)cyclobutyl]amino]phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid (PubChem CID 174194335) has the molecular formula C26H28F6N2O2 and a molecular weight of 514.51 g/mol. Its IUPAC name is (1S,3R)-1-[2,6-difluoro-4-[[3-(3-fluoropropyl)cyclobutyl]amino]phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name(1S,3R)-1-[2,6-difluoro-4-[[3-(3-fluoropropyl)cyclobutyl]amino]phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
PubChem CID174194335
Molecular FormulaC26H28F6N2O2
Molecular Weight514.51 g/mol
Exact Mass514.21
IUPAC Name(1S,3R)-1-[2,6-difluoro-4-[[3-(3-fluoropropyl)cyclobutyl]amino]phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
SMILESC[C@@H]1Cc2cc(C(=O)O)ccc2[C@@H](c2c(F)cc(NC3CC(CCCF)C3)cc2F)N1CC(F)(F)F
InChIInChI=1S/C26H28F6N2O2/c1-14-7-17-10-16(25(35)36)4-5-20(17)24(34(14)13-26(30,31)32)23-21(28)11-19(12-22(23)29)33-18-8-15(9-18)3-2-6-27/h4-5,10-12,14-15,18,24,33H,2-3,6-9,13H2,1H3,(H,35,36)/t14-,15?,18?,24+/m1/s1
InChIKeyASFZLOWKORDYSX-ZVPBZAOISA-N
XLogP6.50
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.51
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,3R)-1-[2,6-difluoro-4-[[3-(3-fluoropropyl)cyclobutyl]amino]phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R)-1-[2,6-difluoro-4-[[3-(3-fluoropropyl)cyclobutyl]amino]phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The IUPAC name of (1S,3R)-1-[2,6-difluoro-4-[[3-(3-fluoropropyl)cyclobutyl]amino]phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid (CID 174194335) is (1S,3R)-1-[2,6-difluoro-4-[[3-(3-fluoropropyl)cyclobutyl]amino]phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid.
What is the SMILES notation for (1S,3R)-1-[2,6-difluoro-4-[[3-(3-fluoropropyl)cyclobutyl]amino]phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The canonical SMILES for (1S,3R)-1-[2,6-difluoro-4-[[3-(3-fluoropropyl)cyclobutyl]amino]phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid is C[C@@H]1Cc2cc(C(=O)O)ccc2[C@@H](c2c(F)cc(NC3CC(CCCF)C3)cc2F)N1CC(F)(F)F.
What is the InChIKey of (1S,3R)-1-[2,6-difluoro-4-[[3-(3-fluoropropyl)cyclobutyl]amino]phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The InChIKey is ASFZLOWKORDYSX-ZVPBZAOISA-N. The full InChI is InChI=1S/C26H28F6N2O2/c1-14-7-17-10-16(25(35)36)4-5-20(17)24(34(14)13-26(30,31)32)23-21(28)11-19(12-22(23)29)33-18-8-15(9-18)3-2-6-27/h4-5,10-12,14-15,18,24,33H,2-3,6-9,13H2,1H3,(H,35,36)/t14-,15?,18?,24+/m1/s1.
What are the key properties of (1S,3R)-1-[2,6-difluoro-4-[[3-(3-fluoropropyl)cyclobutyl]amino]phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
(1S,3R)-1-[2,6-difluoro-4-[[3-(3-fluoropropyl)cyclobutyl]amino]phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid has a molecular weight of 514.51 g/mol, XLogP of 6.50, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-1-[2,6-difluoro-4-[[3-(3-fluoropropyl)cyclobutyl]amino]phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid is sourced from PubChem (CID 174194335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).