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

C24H25ClF4N2O — CID 24937077

IUPACN-[2-chloro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3-cyclopentylpropanamide
SMILESO=C(CCC1CCCC1)Nc1c(Cl)cc(N2CCc3cc(F)ccc3C2)cc1C(F)(F)F
InChIInChI=1S/C24H25ClF4N2O/c25-21-13-19(31-10-9-16-11-18(26)7-6-17(16)14-31)12-20(24(27,28)29)23(21)30-22(32)8-5-15-3-1-2-4-15/h6-7,11-13,15H,1-5,8-10,14H2,(H,30,32)
InChIKeyAKMBUNDQKZOKEY-UHFFFAOYSA-N
MW468.92 g/mol
LogP6.97
Rot. Bonds5

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

N-[2-chloro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3-cyclopentylpropanamide (PubChem CID 24937077) has the molecular formula C24H25ClF4N2O and a molecular weight of 468.92 g/mol. Its IUPAC name is N-[2-chloro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3-cyclopentylpropanamide.

Molecular Properties

Compound NameN-[2-chloro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3-cyclopentylpropanamide
PubChem CID24937077
Molecular FormulaC24H25ClF4N2O
Molecular Weight468.92 g/mol
Exact Mass468.16
IUPAC NameN-[2-chloro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3-cyclopentylpropanamide
SMILESO=C(CCC1CCCC1)Nc1c(Cl)cc(N2CCc3cc(F)ccc3C2)cc1C(F)(F)F
InChIInChI=1S/C24H25ClF4N2O/c25-21-13-19(31-10-9-16-11-18(26)7-6-17(16)14-31)12-20(24(27,28)29)23(21)30-22(32)8-5-15-3-1-2-4-15/h6-7,11-13,15H,1-5,8-10,14H2,(H,30,32)
InChIKeyAKMBUNDQKZOKEY-UHFFFAOYSA-N
XLogP6.97
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.92
LogP ≤ 56.97
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-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3-cyclopentylpropanamide?
The IUPAC name of N-[2-chloro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3-cyclopentylpropanamide (CID 24937077) is N-[2-chloro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3-cyclopentylpropanamide.
What is the SMILES notation for N-[2-chloro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3-cyclopentylpropanamide?
The canonical SMILES for N-[2-chloro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3-cyclopentylpropanamide is O=C(CCC1CCCC1)Nc1c(Cl)cc(N2CCc3cc(F)ccc3C2)cc1C(F)(F)F.
What is the InChIKey of N-[2-chloro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3-cyclopentylpropanamide?
The InChIKey is AKMBUNDQKZOKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF4N2O/c25-21-13-19(31-10-9-16-11-18(26)7-6-17(16)14-31)12-20(24(27,28)29)23(21)30-22(32)8-5-15-3-1-2-4-15/h6-7,11-13,15H,1-5,8-10,14H2,(H,30,32).
What are the key properties of N-[2-chloro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3-cyclopentylpropanamide?
N-[2-chloro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3-cyclopentylpropanamide has a molecular weight of 468.92 g/mol, XLogP of 6.97, 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-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3-cyclopentylpropanamide is sourced from PubChem (CID 24937077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).