N-[2-chloro-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide;N-[4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide

C45H52ClF5N4O2 — CID 89483270

IUPACN-[2-chloro-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide;N-[4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1c(Cl)cc(N2CCc3ccc(F)cc3C2)cc1C(F)(F)F.Cc1cc(N2CCc3ccc(F)cc3C2)cc(C)c1NC(=O)CC(C)(C)C
InChIInChI=1S/C23H29FN2O.C22H23ClF4N2O/c1-15-10-20(11-16(2)22(15)25-21(27)13-23(3,4)5)26-9-8-17-6-7-19(24)12-18(17)14-26;1-21(2,3)11-19(30)28-20-17(22(25,26)27)9-16(10-18(20)23)29-7-6-13-4-5-15(24)8-14(13)12-29/h6-7,10-12H,8-9,13-14H2,1-5H3,(H,25,27);4-5,8-10H,6-7,11-12H2,1-3H3,(H,28,30)
InChIKeyZBCWEPZCAVOIHQ-UHFFFAOYSA-N
MW811.38 g/mol
LogP11.82
Rot. Bonds6

About N-[2-chloro-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide;N-[4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide

N-[2-chloro-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide;N-[4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide (PubChem CID 89483270) has the molecular formula C45H52ClF5N4O2 and a molecular weight of 811.38 g/mol. Its IUPAC name is N-[2-chloro-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide;N-[4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[2-chloro-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide;N-[4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
PubChem CID89483270
Molecular FormulaC45H52ClF5N4O2
Molecular Weight811.38 g/mol
Exact Mass810.37
IUPAC NameN-[2-chloro-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide;N-[4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1c(Cl)cc(N2CCc3ccc(F)cc3C2)cc1C(F)(F)F.Cc1cc(N2CCc3ccc(F)cc3C2)cc(C)c1NC(=O)CC(C)(C)C
InChIInChI=1S/C23H29FN2O.C22H23ClF4N2O/c1-15-10-20(11-16(2)22(15)25-21(27)13-23(3,4)5)26-9-8-17-6-7-19(24)12-18(17)14-26;1-21(2,3)11-19(30)28-20-17(22(25,26)27)9-16(10-18(20)23)29-7-6-13-4-5-15(24)8-14(13)12-29/h6-7,10-12H,8-9,13-14H2,1-5H3,(H,25,27);4-5,8-10H,6-7,11-12H2,1-3H3,(H,28,30)
InChIKeyZBCWEPZCAVOIHQ-UHFFFAOYSA-N
XLogP11.82
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.38
LogP ≤ 511.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[2-chloro-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide;N-[4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide with MolForge

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Related Compounds

N-[2-chloro-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-3,3-dimethylbutanamide
CID 24937204
N-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide
CID 24937078
N-[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-bis(trihydroxymethyl)phenyl]-3,3-dimethylbutanamide
CID 176950568
N-[2,6-dimethyl-4-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-3,3-dimethylbutanamide
CID 58097328
CID 176950572
CID 176950572
N-[4-(7,8-difluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 167440599
N-[4-(7-fluoro-1,3-dihydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 167440588
2-(1-fluorocyclopropyl)-N-[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]acetamide
CID 176738439
CID 176950560
CID 176950560
N-[4-(4,4-dideuterio-6-fluoro-1,3-dihydroisoquinolin-2-yl)-2-ethylsulfanyl-6-methylphenyl]-3,3-dimethylbutanamide
CID 168966964
N-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethyl-4-sulfanylbutanamide
CID 87186223
N-[4-(2-fluoro-4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 147695605

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide;N-[4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[2-chloro-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide;N-[4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide (CID 89483270) is N-[2-chloro-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide;N-[4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[2-chloro-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide;N-[4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[2-chloro-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide;N-[4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1c(Cl)cc(N2CCc3ccc(F)cc3C2)cc1C(F)(F)F.Cc1cc(N2CCc3ccc(F)cc3C2)cc(C)c1NC(=O)CC(C)(C)C.
What is the InChIKey of N-[2-chloro-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide;N-[4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide?
The InChIKey is ZBCWEPZCAVOIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O.C22H23ClF4N2O/c1-15-10-20(11-16(2)22(15)25-21(27)13-23(3,4)5)26-9-8-17-6-7-19(24)12-18(17)14-26;1-21(2,3)11-19(30)28-20-17(22(25,26)27)9-16(10-18(20)23)29-7-6-13-4-5-15(24)8-14(13)12-29/h6-7,10-12H,8-9,13-14H2,1-5H3,(H,25,27);4-5,8-10H,6-7,11-12H2,1-3H3,(H,28,30).
What are the key properties of N-[2-chloro-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide;N-[4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide?
N-[2-chloro-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide;N-[4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide has a molecular weight of 811.38 g/mol, XLogP of 11.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide;N-[4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 89483270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).