N-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-fluoro-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide

C23H20F6N2O2 — CID 169058735

IUPACN-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-fluoro-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide
SMILESCC(C)CN(C(=O)c1ccc(C(F)(F)F)c(F)c1)[C@@H](C)c1c[nH]c(=O)c2c(F)c(F)ccc12
InChIInChI=1S/C23H20F6N2O2/c1-11(2)10-31(22(33)13-4-6-16(18(25)8-13)23(27,28)29)12(3)15-9-30-21(32)19-14(15)5-7-17(24)20(19)26/h4-9,11-12H,10H2,1-3H3,(H,30,32)/t12-/m0/s1
InChIKeyMGWKGDICDIGYCQ-LBPRGKRZSA-N
MW470.41 g/mol
LogP5.82
Rot. Bonds5

About N-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-fluoro-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide

N-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-fluoro-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide (PubChem CID 169058735) has the molecular formula C23H20F6N2O2 and a molecular weight of 470.41 g/mol. Its IUPAC name is N-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-fluoro-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-fluoro-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide
PubChem CID169058735
Molecular FormulaC23H20F6N2O2
Molecular Weight470.41 g/mol
Exact Mass470.14
IUPAC NameN-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-fluoro-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide
SMILESCC(C)CN(C(=O)c1ccc(C(F)(F)F)c(F)c1)[C@@H](C)c1c[nH]c(=O)c2c(F)c(F)ccc12
InChIInChI=1S/C23H20F6N2O2/c1-11(2)10-31(22(33)13-4-6-16(18(25)8-13)23(27,28)29)12(3)15-9-30-21(32)19-14(15)5-7-17(24)20(19)26/h4-9,11-12H,10H2,1-3H3,(H,30,32)/t12-/m0/s1
InChIKeyMGWKGDICDIGYCQ-LBPRGKRZSA-N
XLogP5.82
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.41
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-fluoro-N-methyl-4-(trifluoromethyl)benzamide
CID 169058990
3-fluoro-N-methyl-N-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-4-(trifluoromethyl)benzamide
CID 169058737
1-[1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-ethyl-3-(1-phenylethyl)urea
CID 154929382
1-[(1R)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(4-fluoro-3-methylphenyl)-1-methylurea
CID 150968533
N-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methylindolizine-2-carboxamide
CID 169058736
1-[1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methyl-3-(2-phenylethyl)urea
CID 175200345
7,8-difluoro-4-[1-(2-methylpropylamino)ethyl]-2H-isoquinolin-1-one
CID 151053603
1-[1-(6,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(4-fluorophenyl)-1-(2-methylpropyl)urea
CID 150749204
1-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(2,3-difluorophenyl)-1-methylurea
CID 151103497
4-chloro-3-fluoro-N-methyl-N-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]benzamide
CID 169058791
N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N,4-dimethylbenzamide
CID 170211535
bis[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 140930579

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-fluoro-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-fluoro-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide (CID 169058735) is N-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-fluoro-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-fluoro-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-fluoro-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide is CC(C)CN(C(=O)c1ccc(C(F)(F)F)c(F)c1)[C@@H](C)c1c[nH]c(=O)c2c(F)c(F)ccc12.
What is the InChIKey of N-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-fluoro-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide?
The InChIKey is MGWKGDICDIGYCQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H20F6N2O2/c1-11(2)10-31(22(33)13-4-6-16(18(25)8-13)23(27,28)29)12(3)15-9-30-21(32)19-14(15)5-7-17(24)20(19)26/h4-9,11-12H,10H2,1-3H3,(H,30,32)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-fluoro-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide?
N-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-fluoro-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide has a molecular weight of 470.41 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-fluoro-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 169058735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).