1-[(2S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone

C20H18F6N2O — CID 118079699

IUPAC1-[(2S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1c2ccccc2N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H]1C
InChIInChI=1S/C20H18F6N2O/c1-12-10-27(17-5-3-4-6-18(17)28(12)13(2)29)11-14-7-15(19(21,22)23)9-16(8-14)20(24,25)26/h3-9,12H,10-11H2,1-2H3/t12-/m0/s1
InChIKeyDXZMYEQXQMJUJZ-LBPRGKRZSA-N
MW416.37 g/mol
LogP5.49
Rot. Bonds2

About 1-[(2S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone

1-[(2S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone (PubChem CID 118079699) has the molecular formula C20H18F6N2O and a molecular weight of 416.37 g/mol. Its IUPAC name is 1-[(2S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
PubChem CID118079699
Molecular FormulaC20H18F6N2O
Molecular Weight416.37 g/mol
Exact Mass416.13
IUPAC Name1-[(2S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1c2ccccc2N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H]1C
InChIInChI=1S/C20H18F6N2O/c1-12-10-27(17-5-3-4-6-18(17)28(12)13(2)29)11-14-7-15(19(21,22)23)9-16(8-14)20(24,25)26/h3-9,12H,10-11H2,1-2H3/t12-/m0/s1
InChIKeyDXZMYEQXQMJUJZ-LBPRGKRZSA-N
XLogP5.49
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.37
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2S)-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079795
1-[(2S)-4-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079828
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 46109813
(3S)-N-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 93018032
2-[(2R)-2-methyl-4-[[3-phenyl-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid
CID 118519522
4-benzyl-2-tert-butyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 170157018
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-N-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxamide
CID 46172075
(3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-N-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 93018081
1-benzyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-3-carboxylic acid
CID 142990229
1-[2-methyl-4-(naphthalene-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123485876
1-[(3S)-4-acetyl-3-methyl-2,3-dihydroquinoxalin-1-yl]-3-(dimethylamino)propan-1-one
CID 118079826
N-[1-[[(3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoyl]cyclopropyl]benzamide
CID 88546655

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone (CID 118079699) is 1-[(2S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone is CC(=O)N1c2ccccc2N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H]1C.
What is the InChIKey of 1-[(2S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?
The InChIKey is DXZMYEQXQMJUJZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H18F6N2O/c1-12-10-27(17-5-3-4-6-18(17)28(12)13(2)29)11-14-7-15(19(21,22)23)9-16(8-14)20(24,25)26/h3-9,12H,10-11H2,1-2H3/t12-/m0/s1.
What are the key properties of 1-[(2S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?
1-[(2S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone has a molecular weight of 416.37 g/mol, XLogP of 5.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 118079699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).