(1S,4R)-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]bicyclo[2.2.1]heptane-2-carboxamide

C25H23F3N2O3 — CID 70825040

IUPAC(1S,4R)-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1cccc2c(=O)n(Cc3ccc(OC(F)(F)F)cc3)ccc12)C1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C25H23F3N2O3/c26-25(27,28)33-18-8-5-15(6-9-18)14-30-11-10-19-20(24(30)32)2-1-3-22(19)29-23(31)21-13-16-4-7-17(21)12-16/h1-3,5-6,8-11,16-17,21H,4,7,12-14H2,(H,29,31)/t16-,17+,21?/m1/s1
InChIKeyGQNOIZQDQGZAGA-LXMSXWCSSA-N
MW456.46 g/mol
LogP5.32
Rot. Bonds5

About (1S,4R)-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]bicyclo[2.2.1]heptane-2-carboxamide

(1S,4R)-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 70825040) has the molecular formula C25H23F3N2O3 and a molecular weight of 456.46 g/mol. Its IUPAC name is (1S,4R)-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,4R)-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID70825040
Molecular FormulaC25H23F3N2O3
Molecular Weight456.46 g/mol
Exact Mass456.17
IUPAC Name(1S,4R)-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1cccc2c(=O)n(Cc3ccc(OC(F)(F)F)cc3)ccc12)C1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C25H23F3N2O3/c26-25(27,28)33-18-8-5-15(6-9-18)14-30-11-10-19-20(24(30)32)2-1-3-22(19)29-23(31)21-13-16-4-7-17(21)12-16/h1-3,5-6,8-11,16-17,21H,4,7,12-14H2,(H,29,31)/t16-,17+,21?/m1/s1
InChIKeyGQNOIZQDQGZAGA-LXMSXWCSSA-N
XLogP5.32
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.46
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,4R)-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]bicyclo[2.2.1]heptane-2-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

(1R,4S)-N-[2-[(1-methylpiperidin-4-yl)methyl]-1-oxoisoquinolin-5-yl]bicyclo[2.2.1]heptane-2-carboxamide
CID 59579458
3-methyl-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]benzamide
CID 59579585
N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]-2-(2,4,6-trimethylphenyl)acetamide
CID 59579511
N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]-5-phenylfuran-2-carboxamide
CID 59579294
2,4-dimethyl-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]benzamide
CID 59579376
2-(2-ethoxyphenyl)-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]acetamide
CID 59579692
N-(2-chlorophenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 4069270
2-[1-oxo-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide
CID 58973982
2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[1-oxo-2-(2-piperidin-1-ylethyl)isoquinolin-5-yl]acetamide
CID 59579355
(1S,2R,4S)-N-[[4-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 129376830
trans-methyl (1R,2R)-2-[(2-methyl-1-oxoisoquinolin-5-yl)carbamoyl]cyclopropane-1-carboxylate
CID 100732115
N-(3-hydroxy-2-methylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 64793995

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,4R)-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]bicyclo[2.2.1]heptane-2-carboxamide (CID 70825040) is (1S,4R)-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,4R)-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,4R)-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]bicyclo[2.2.1]heptane-2-carboxamide is O=C(Nc1cccc2c(=O)n(Cc3ccc(OC(F)(F)F)cc3)ccc12)C1C[C@@H]2CC[C@H]1C2.
What is the InChIKey of (1S,4R)-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is GQNOIZQDQGZAGA-LXMSXWCSSA-N. The full InChI is InChI=1S/C25H23F3N2O3/c26-25(27,28)33-18-8-5-15(6-9-18)14-30-11-10-19-20(24(30)32)2-1-3-22(19)29-23(31)21-13-16-4-7-17(21)12-16/h1-3,5-6,8-11,16-17,21H,4,7,12-14H2,(H,29,31)/t16-,17+,21?/m1/s1.
What are the key properties of (1S,4R)-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]bicyclo[2.2.1]heptane-2-carboxamide?
(1S,4R)-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 456.46 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 70825040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).