N-[5-(2-chloro-6-methylphenyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]pentanamide

C23H24ClF3N2O2 — CID 91247158

IUPACN-[5-(2-chloro-6-methylphenyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]pentanamide
SMILESCCCCC(=O)Nc1cc2c(c(-c3c(C)cccc3Cl)c1)CCN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C23H24ClF3N2O2/c1-3-4-8-20(30)28-16-11-15-13-29(22(31)23(25,26)27)10-9-17(15)18(12-16)21-14(2)6-5-7-19(21)24/h5-7,11-12H,3-4,8-10,13H2,1-2H3,(H,28,30)
InChIKeyOIDJWCKJJCPSOG-UHFFFAOYSA-N
MW452.90 g/mol
LogP5.89
Rot. Bonds5

About N-[5-(2-chloro-6-methylphenyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]pentanamide

N-[5-(2-chloro-6-methylphenyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]pentanamide (PubChem CID 91247158) has the molecular formula C23H24ClF3N2O2 and a molecular weight of 452.90 g/mol. Its IUPAC name is N-[5-(2-chloro-6-methylphenyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]pentanamide.

Molecular Properties

Compound NameN-[5-(2-chloro-6-methylphenyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]pentanamide
PubChem CID91247158
Molecular FormulaC23H24ClF3N2O2
Molecular Weight452.90 g/mol
Exact Mass452.15
IUPAC NameN-[5-(2-chloro-6-methylphenyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]pentanamide
SMILESCCCCC(=O)Nc1cc2c(c(-c3c(C)cccc3Cl)c1)CCN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C23H24ClF3N2O2/c1-3-4-8-20(30)28-16-11-15-13-29(22(31)23(25,26)27)10-9-17(15)18(12-16)21-14(2)6-5-7-19(21)24/h5-7,11-12H,3-4,8-10,13H2,1-2H3,(H,28,30)
InChIKeyOIDJWCKJJCPSOG-UHFFFAOYSA-N
XLogP5.89
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.90
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[5-(2-chloro-6-methylphenyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]pentanamide with MolForge

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Related Compounds

8-Isoquinolinecarboxamide,N-[4-chloro-3-(trifluoromethyl)phenyl]-1,2,3,4,4a,7,8,8a-octahydro-1-oxo-2-(phenylmethyl)-,(4aR,8S,,8aR)-
CID 45256309
3-chloro-N-[2-(3-methylbenzoyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]benzamide
CID 145964991
N-[2-(3-chlorobenzoyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]-3-methylbenzamide
CID 145971330
1-(4-(2-((S)-1-amino-3-methylbutyl)-4-(trifluoromethyl)phenyl)piperazin-1-yl)-3-(4-chloro-2-methylphenyl)-2-methylpropan-1-one
CID 44416161
(E)-3-(2-chlorophenyl)-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)prop-2-enamide;hydrochloride
CID 44533437
CID 24747491
CID 24747491
N-tert-butyl-1-[[3-[[2-[2,6-dichloro-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide
CID 72704647
N-tert-butyl-1-[[3-[[2-[2-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide
CID 129626201
N-tert-butyl-1-[[3-[[2-[2,3-dichloro-6-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide
CID 129626202
(4aS,8R,8aS)-2-butyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
CID 24747360
(S)-1-(4-(2-(1-amino-3-methylbutyl)-4-(trifluoromethyl)phenyl)piperazin-1-yl)-3-(2-chlorophenyl)propan-1-one
CID 44415370
4-(3-chlorophenyl)-6,7-dimethyl-3,4-dihydro-1H-quinolin-2-one
CID 3765009

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-chloro-6-methylphenyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]pentanamide?
The IUPAC name of N-[5-(2-chloro-6-methylphenyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]pentanamide (CID 91247158) is N-[5-(2-chloro-6-methylphenyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]pentanamide.
What is the SMILES notation for N-[5-(2-chloro-6-methylphenyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]pentanamide?
The canonical SMILES for N-[5-(2-chloro-6-methylphenyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]pentanamide is CCCCC(=O)Nc1cc2c(c(-c3c(C)cccc3Cl)c1)CCN(C(=O)C(F)(F)F)C2.
What is the InChIKey of N-[5-(2-chloro-6-methylphenyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]pentanamide?
The InChIKey is OIDJWCKJJCPSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N2O2/c1-3-4-8-20(30)28-16-11-15-13-29(22(31)23(25,26)27)10-9-17(15)18(12-16)21-14(2)6-5-7-19(21)24/h5-7,11-12H,3-4,8-10,13H2,1-2H3,(H,28,30).
What are the key properties of N-[5-(2-chloro-6-methylphenyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]pentanamide?
N-[5-(2-chloro-6-methylphenyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]pentanamide has a molecular weight of 452.90 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-chloro-6-methylphenyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]pentanamide is sourced from PubChem (CID 91247158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).