(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]propanamide

C28H22F6N2O2 — CID 118916572

IUPAC(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]propanamide
SMILESCOc1cccc(-c2ccc(CNC(=O)[C@@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3cnccc23)c1
InChIInChI=1S/C28H22F6N2O2/c1-16(19-10-20(27(29,30)31)13-21(11-19)28(32,33)34)26(37)36-14-18-6-7-23(24-8-9-35-15-25(18)24)17-4-3-5-22(12-17)38-2/h3-13,15-16H,14H2,1-2H3,(H,36,37)/t16-/m0/s1
InChIKeyYZGISSCABFRITI-INIZCTEOSA-N
MW532.48 g/mol
LogP7.37
Rot. Bonds6

About (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]propanamide

(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]propanamide (PubChem CID 118916572) has the molecular formula C28H22F6N2O2 and a molecular weight of 532.48 g/mol. Its IUPAC name is (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]propanamide
PubChem CID118916572
Molecular FormulaC28H22F6N2O2
Molecular Weight532.48 g/mol
Exact Mass532.16
IUPAC Name(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]propanamide
SMILESCOc1cccc(-c2ccc(CNC(=O)[C@@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3cnccc23)c1
InChIInChI=1S/C28H22F6N2O2/c1-16(19-10-20(27(29,30)31)13-21(11-19)28(32,33)34)26(37)36-14-18-6-7-23(24-8-9-35-15-25(18)24)17-4-3-5-22(12-17)38-2/h3-13,15-16H,14H2,1-2H3,(H,36,37)/t16-/m0/s1
InChIKeyYZGISSCABFRITI-INIZCTEOSA-N
XLogP7.37
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.48
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]propanamide?
The IUPAC name of (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]propanamide (CID 118916572) is (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]propanamide.
What is the SMILES notation for (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]propanamide?
The canonical SMILES for (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]propanamide is COc1cccc(-c2ccc(CNC(=O)[C@@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3cnccc23)c1.
What is the InChIKey of (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]propanamide?
The InChIKey is YZGISSCABFRITI-INIZCTEOSA-N. The full InChI is InChI=1S/C28H22F6N2O2/c1-16(19-10-20(27(29,30)31)13-21(11-19)28(32,33)34)26(37)36-14-18-6-7-23(24-8-9-35-15-25(18)24)17-4-3-5-22(12-17)38-2/h3-13,15-16H,14H2,1-2H3,(H,36,37)/t16-/m0/s1.
What are the key properties of (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]propanamide?
(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]propanamide has a molecular weight of 532.48 g/mol, XLogP of 7.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]propanamide is sourced from PubChem (CID 118916572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).