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

C25H17Cl3F4N2O2 — CID 59585534

IUPACN-[6-chloro-2-(3,5-dichlorobenzoyl)-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)c1cc(Cl)cc(Cl)c1)C2
InChIInChI=1S/C25H17Cl3F4N2O2/c26-16-9-15(10-17(27)11-16)24(36)34-6-5-18-14(12-34)2-4-20(28)23(18)33-22(35)8-13-1-3-19(21(29)7-13)25(30,31)32/h1-4,7,9-11H,5-6,8,12H2,(H,33,35)
InChIKeyDNHDQCAFPTXTJC-UHFFFAOYSA-N
MW559.77 g/mol
LogP7.18
Rot. Bonds4

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

N-[6-chloro-2-(3,5-dichlorobenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 59585534) has the molecular formula C25H17Cl3F4N2O2 and a molecular weight of 559.77 g/mol. Its IUPAC name is N-[6-chloro-2-(3,5-dichlorobenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[6-chloro-2-(3,5-dichlorobenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
PubChem CID59585534
Molecular FormulaC25H17Cl3F4N2O2
Molecular Weight559.77 g/mol
Exact Mass558.03
IUPAC NameN-[6-chloro-2-(3,5-dichlorobenzoyl)-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)c1cc(Cl)cc(Cl)c1)C2
InChIInChI=1S/C25H17Cl3F4N2O2/c26-16-9-15(10-17(27)11-16)24(36)34-6-5-18-14(12-34)2-4-20(28)23(18)33-22(35)8-13-1-3-19(21(29)7-13)25(30,31)32/h1-4,7,9-11H,5-6,8,12H2,(H,33,35)
InChIKeyDNHDQCAFPTXTJC-UHFFFAOYSA-N
XLogP7.18
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.77
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-2-(3,5-dichlorobenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[6-chloro-2-(3,5-dichlorobenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide (CID 59585534) is N-[6-chloro-2-(3,5-dichlorobenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[6-chloro-2-(3,5-dichlorobenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[6-chloro-2-(3,5-dichlorobenzoyl)-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)c1cc(Cl)cc(Cl)c1)C2.
What is the InChIKey of N-[6-chloro-2-(3,5-dichlorobenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is DNHDQCAFPTXTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl3F4N2O2/c26-16-9-15(10-17(27)11-16)24(36)34-6-5-18-14(12-34)2-4-20(28)23(18)33-22(35)8-13-1-3-19(21(29)7-13)25(30,31)32/h1-4,7,9-11H,5-6,8,12H2,(H,33,35).
What are the key properties of N-[6-chloro-2-(3,5-dichlorobenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?
N-[6-chloro-2-(3,5-dichlorobenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 559.77 g/mol, XLogP of 7.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-2-(3,5-dichlorobenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 59585534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).