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

C23H23ClF6N2O — CID 24937079

IUPACN-[2-chloro-6-(trifluoromethyl)-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1c(Cl)cc(N2CCc3cc(C(F)(F)F)ccc3C2)cc1C(F)(F)F
InChIInChI=1S/C23H23ClF6N2O/c1-21(2,3)11-19(33)31-20-17(23(28,29)30)9-16(10-18(20)24)32-7-6-13-8-15(22(25,26)27)5-4-14(13)12-32/h4-5,8-10H,6-7,11-12H2,1-3H3,(H,31,33)
InChIKeyRMPCHGWCNFMAHK-UHFFFAOYSA-N
MW492.89 g/mol
LogP7.32
Rot. Bonds3

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

N-[2-chloro-6-(trifluoromethyl)-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide (PubChem CID 24937079) has the molecular formula C23H23ClF6N2O and a molecular weight of 492.89 g/mol. Its IUPAC name is N-[2-chloro-6-(trifluoromethyl)-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[2-chloro-6-(trifluoromethyl)-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide
PubChem CID24937079
Molecular FormulaC23H23ClF6N2O
Molecular Weight492.89 g/mol
Exact Mass492.14
IUPAC NameN-[2-chloro-6-(trifluoromethyl)-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1c(Cl)cc(N2CCc3cc(C(F)(F)F)ccc3C2)cc1C(F)(F)F
InChIInChI=1S/C23H23ClF6N2O/c1-21(2,3)11-19(33)31-20-17(23(28,29)30)9-16(10-18(20)24)32-7-6-13-8-15(22(25,26)27)5-4-14(13)12-32/h4-5,8-10H,6-7,11-12H2,1-3H3,(H,31,33)
InChIKeyRMPCHGWCNFMAHK-UHFFFAOYSA-N
XLogP7.32
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.89
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Azetukalner
CID 24743936
N-(3-chloro-4-(4-ethylpiperazin-1-yl)phenyl)-2,5-bis(trifluoromethyl)benzamide
CID 46830362
N-[3-chloro-4-(2,8-diazaspiro[4.5]decan-8-yl)phenyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propanamide
CID 52948640
(3R,4S)-N-[3-chloro-5-(trifluoromethyl)phenyl]-3-[(4,4-difluoropiperidin-1-yl)methyl]-1-(2,6-dimethylphenyl)-4-methyl-5-oxopyrrolidine-3-carboxamide
CID 89799785
N-[4-[4-(3-chlorophenyl)piperidin-1-yl]-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 73669720
N-(8-chloro-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)-4-ethyl-3-(trifluoromethyl)benzamide
CID 18382696
N-[2-chloro-4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide
CID 24936950
N-(2-chloro-4-(3,4-dihydroisoquinolin-2(1H)-yl)-6-(trifluoromethyl)phenyl)-3-cyclopentyl propanamide
CID 24936952
N-(2-chloro-4-(6-fluoro-3,4-dihydroisoquinolin-2(1H)-yl)-6-(trifluoromethyl)phenyl)-3,3-dimethylbutanamide
CID 24936953
N-[2-Chloro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-trifluoromethyl-phenyl]-3-cyclopentyl propionamide
CID 24937077
N-[2,6-Dimethyl-4-(6-trifluoromethyl-3,4-dihydro-1H-isoquinolin-2-yl)-phenyl]-3,3-dimethyl butanamide
CID 24937078
N-[2-Chloro-4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-6-trifluoromethyl-phenyl]-3,3-dimethyl-butanamide
CID 24937080

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-6-(trifluoromethyl)-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[2-chloro-6-(trifluoromethyl)-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide (CID 24937079) is N-[2-chloro-6-(trifluoromethyl)-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[2-chloro-6-(trifluoromethyl)-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[2-chloro-6-(trifluoromethyl)-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1c(Cl)cc(N2CCc3cc(C(F)(F)F)ccc3C2)cc1C(F)(F)F.
What is the InChIKey of N-[2-chloro-6-(trifluoromethyl)-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide?
The InChIKey is RMPCHGWCNFMAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF6N2O/c1-21(2,3)11-19(33)31-20-17(23(28,29)30)9-16(10-18(20)24)32-7-6-13-8-15(22(25,26)27)5-4-14(13)12-32/h4-5,8-10H,6-7,11-12H2,1-3H3,(H,31,33).
What are the key properties of N-[2-chloro-6-(trifluoromethyl)-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide?
N-[2-chloro-6-(trifluoromethyl)-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide has a molecular weight of 492.89 g/mol, XLogP of 7.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-6-(trifluoromethyl)-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 24937079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).