N-[6-chloro-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide

C25H17ClF7N3O2 — CID 59585819

IUPACN-[6-chloro-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1ccc(C(F)(F)F)c(F)c1)Nc1c(Cl)ccc2c1CCN(C(=O)c1ccc(C(F)(F)F)nc1)C2
InChIInChI=1S/C25H17ClF7N3O2/c26-18-5-2-15-12-36(23(38)14-3-6-20(34-11-14)25(31,32)33)8-7-16(15)22(18)35-21(37)10-13-1-4-17(19(27)9-13)24(28,29)30/h1-6,9,11H,7-8,10,12H2,(H,35,37)
InChIKeyGAJXRAPUBNAVDI-UHFFFAOYSA-N
MW559.87 g/mol
LogP6.29
Rot. Bonds4

About N-[6-chloro-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide

N-[6-chloro-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 59585819) has the molecular formula C25H17ClF7N3O2 and a molecular weight of 559.87 g/mol. Its IUPAC name is N-[6-chloro-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[6-chloro-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
PubChem CID59585819
Molecular FormulaC25H17ClF7N3O2
Molecular Weight559.87 g/mol
Exact Mass559.09
IUPAC NameN-[6-chloro-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1ccc(C(F)(F)F)c(F)c1)Nc1c(Cl)ccc2c1CCN(C(=O)c1ccc(C(F)(F)F)nc1)C2
InChIInChI=1S/C25H17ClF7N3O2/c26-18-5-2-15-12-36(23(38)14-3-6-20(34-11-14)25(31,32)33)8-7-16(15)22(18)35-21(37)10-13-1-4-17(19(27)9-13)24(28,29)30/h1-6,9,11H,7-8,10,12H2,(H,35,37)
InChIKeyGAJXRAPUBNAVDI-UHFFFAOYSA-N
XLogP6.29
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.87
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[6-chloro-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide (CID 59585819) is N-[6-chloro-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[6-chloro-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[6-chloro-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide is O=C(Cc1ccc(C(F)(F)F)c(F)c1)Nc1c(Cl)ccc2c1CCN(C(=O)c1ccc(C(F)(F)F)nc1)C2.
What is the InChIKey of N-[6-chloro-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is GAJXRAPUBNAVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF7N3O2/c26-18-5-2-15-12-36(23(38)14-3-6-20(34-11-14)25(31,32)33)8-7-16(15)22(18)35-21(37)10-13-1-4-17(19(27)9-13)24(28,29)30/h1-6,9,11H,7-8,10,12H2,(H,35,37).
What are the key properties of N-[6-chloro-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?
N-[6-chloro-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 559.87 g/mol, XLogP of 6.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 59585819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).