(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]butanamide

C28H24F4N2O2 — CID 118916539

IUPAC(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]butanamide
SMILESCC[C@H](C(=O)NCc1ccc(-c2cccc(OC)c2)c2ccncc12)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C28H24F4N2O2/c1-3-21(18-8-10-25(26(29)14-18)28(30,31)32)27(35)34-15-19-7-9-22(23-11-12-33-16-24(19)23)17-5-4-6-20(13-17)36-2/h4-14,16,21H,3,15H2,1-2H3,(H,34,35)/t21-/m0/s1
InChIKeyXILRZKYXWQQULE-NRFANRHFSA-N
MW496.50 g/mol
LogP6.88
Rot. Bonds7

About (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]butanamide

(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]butanamide (PubChem CID 118916539) has the molecular formula C28H24F4N2O2 and a molecular weight of 496.50 g/mol. Its IUPAC name is (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]butanamide.

Molecular Properties

Compound Name(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]butanamide
PubChem CID118916539
Molecular FormulaC28H24F4N2O2
Molecular Weight496.50 g/mol
Exact Mass496.18
IUPAC Name(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]butanamide
SMILESCC[C@H](C(=O)NCc1ccc(-c2cccc(OC)c2)c2ccncc12)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C28H24F4N2O2/c1-3-21(18-8-10-25(26(29)14-18)28(30,31)32)27(35)34-15-19-7-9-22(23-11-12-33-16-24(19)23)17-5-4-6-20(13-17)36-2/h4-14,16,21H,3,15H2,1-2H3,(H,34,35)/t21-/m0/s1
InChIKeyXILRZKYXWQQULE-NRFANRHFSA-N
XLogP6.88
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.50
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]butanamide?
The IUPAC name of (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]butanamide (CID 118916539) is (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]butanamide.
What is the SMILES notation for (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]butanamide?
The canonical SMILES for (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]butanamide is CC[C@H](C(=O)NCc1ccc(-c2cccc(OC)c2)c2ccncc12)c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]butanamide?
The InChIKey is XILRZKYXWQQULE-NRFANRHFSA-N. The full InChI is InChI=1S/C28H24F4N2O2/c1-3-21(18-8-10-25(26(29)14-18)28(30,31)32)27(35)34-15-19-7-9-22(23-11-12-33-16-24(19)23)17-5-4-6-20(13-17)36-2/h4-14,16,21H,3,15H2,1-2H3,(H,34,35)/t21-/m0/s1.
What are the key properties of (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]butanamide?
(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]butanamide has a molecular weight of 496.50 g/mol, XLogP of 6.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]butanamide is sourced from PubChem (CID 118916539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).