N-[2-chloro-4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3-cyclopentylpropanamide

C24H26ClF3N2O — CID 24936952

IUPACN-[2-chloro-4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3-cyclopentylpropanamide
SMILESO=C(CCC1CCCC1)Nc1c(Cl)cc(N2CCc3ccccc3C2)cc1C(F)(F)F
InChIInChI=1S/C24H26ClF3N2O/c25-21-14-19(30-12-11-17-7-3-4-8-18(17)15-30)13-20(24(26,27)28)23(21)29-22(31)10-9-16-5-1-2-6-16/h3-4,7-8,13-14,16H,1-2,5-6,9-12,15H2,(H,29,31)
InChIKeyWSVPGQIOIVUVDN-UHFFFAOYSA-N
MW450.93 g/mol
LogP6.83
Rot. Bonds5

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

N-[2-chloro-4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3-cyclopentylpropanamide (PubChem CID 24936952) has the molecular formula C24H26ClF3N2O and a molecular weight of 450.93 g/mol. Its IUPAC name is N-[2-chloro-4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3-cyclopentylpropanamide.

Molecular Properties

Compound NameN-[2-chloro-4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3-cyclopentylpropanamide
PubChem CID24936952
Molecular FormulaC24H26ClF3N2O
Molecular Weight450.93 g/mol
Exact Mass450.17
IUPAC NameN-[2-chloro-4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3-cyclopentylpropanamide
SMILESO=C(CCC1CCCC1)Nc1c(Cl)cc(N2CCc3ccccc3C2)cc1C(F)(F)F
InChIInChI=1S/C24H26ClF3N2O/c25-21-14-19(30-12-11-17-7-3-4-8-18(17)15-30)13-20(24(26,27)28)23(21)29-22(31)10-9-16-5-1-2-6-16/h3-4,7-8,13-14,16H,1-2,5-6,9-12,15H2,(H,29,31)
InChIKeyWSVPGQIOIVUVDN-UHFFFAOYSA-N
XLogP6.83
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.93
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3-cyclopentylpropanamide?
The IUPAC name of N-[2-chloro-4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3-cyclopentylpropanamide (CID 24936952) is N-[2-chloro-4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3-cyclopentylpropanamide.
What is the SMILES notation for N-[2-chloro-4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3-cyclopentylpropanamide?
The canonical SMILES for N-[2-chloro-4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3-cyclopentylpropanamide is O=C(CCC1CCCC1)Nc1c(Cl)cc(N2CCc3ccccc3C2)cc1C(F)(F)F.
What is the InChIKey of N-[2-chloro-4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3-cyclopentylpropanamide?
The InChIKey is WSVPGQIOIVUVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF3N2O/c25-21-14-19(30-12-11-17-7-3-4-8-18(17)15-30)13-20(24(26,27)28)23(21)29-22(31)10-9-16-5-1-2-6-16/h3-4,7-8,13-14,16H,1-2,5-6,9-12,15H2,(H,29,31).
What are the key properties of N-[2-chloro-4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3-cyclopentylpropanamide?
N-[2-chloro-4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3-cyclopentylpropanamide has a molecular weight of 450.93 g/mol, XLogP of 6.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3-cyclopentylpropanamide is sourced from PubChem (CID 24936952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).