(4R)-4-[(1R)-1-[7-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one

C23H19F3N4O2 — CID 71241955

IUPAC(4R)-4-[(1R)-1-[7-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one
SMILESC[C@@H](Oc1cc(-c2ccc3nc(C(F)(F)F)[nH]c3c2)cc2ncccc12)[C@H]1CNC(=O)C1
InChIInChI=1S/C23H19F3N4O2/c1-12(15-10-21(31)28-11-15)32-20-9-14(8-18-16(20)3-2-6-27-18)13-4-5-17-19(7-13)30-22(29-17)23(24,25)26/h2-9,12,15H,10-11H2,1H3,(H,28,31)(H,29,30)/t12-,15-/m1/s1
InChIKeyQFWHGZUTPMRNHI-IUODEOHRSA-N
MW440.43 g/mol
LogP4.70
Rot. Bonds4

About (4R)-4-[(1R)-1-[7-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one

(4R)-4-[(1R)-1-[7-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one (PubChem CID 71241955) has the molecular formula C23H19F3N4O2 and a molecular weight of 440.43 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-[7-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(1R)-1-[7-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one
PubChem CID71241955
Molecular FormulaC23H19F3N4O2
Molecular Weight440.43 g/mol
Exact Mass440.15
IUPAC Name(4R)-4-[(1R)-1-[7-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one
SMILESC[C@@H](Oc1cc(-c2ccc3nc(C(F)(F)F)[nH]c3c2)cc2ncccc12)[C@H]1CNC(=O)C1
InChIInChI=1S/C23H19F3N4O2/c1-12(15-10-21(31)28-11-15)32-20-9-14(8-18-16(20)3-2-6-27-18)13-4-5-17-19(7-13)30-22(29-17)23(24,25)26/h2-9,12,15H,10-11H2,1H3,(H,28,31)(H,29,30)/t12-,15-/m1/s1
InChIKeyQFWHGZUTPMRNHI-IUODEOHRSA-N
XLogP4.70
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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2-Aminobenzimidazole, 12
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N-methyl-4-{[2-({3-[2-(pyrrolidin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl}amino)-1H-1,3-benzodiazol-5-yl]oxy}pyridine-2-carboxamide
CID 17755213
(2R)-2-(5-hydroxy-2-methyl-1H-indol-3-yl)-N-{(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl}propanamide
CID 155907156
methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[5-[3-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 56952565
methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-(trifluoromethyl)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 56952770
methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(trifluoromethyl)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 56953247
methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(2,2,2-trifluoroethyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 127043519
methyl N-[(2S)-1-[(2S)-2-[5-[6-(4,4-difluorocyclohexyl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
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methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(trifluoromethoxy)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 127052051
5-[[(1S,1aR,6bS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R)-1-[7-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one?
The IUPAC name of (4R)-4-[(1R)-1-[7-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one (CID 71241955) is (4R)-4-[(1R)-1-[7-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[(1R)-1-[7-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[(1R)-1-[7-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one is C[C@@H](Oc1cc(-c2ccc3nc(C(F)(F)F)[nH]c3c2)cc2ncccc12)[C@H]1CNC(=O)C1.
What is the InChIKey of (4R)-4-[(1R)-1-[7-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one?
The InChIKey is QFWHGZUTPMRNHI-IUODEOHRSA-N. The full InChI is InChI=1S/C23H19F3N4O2/c1-12(15-10-21(31)28-11-15)32-20-9-14(8-18-16(20)3-2-6-27-18)13-4-5-17-19(7-13)30-22(29-17)23(24,25)26/h2-9,12,15H,10-11H2,1H3,(H,28,31)(H,29,30)/t12-,15-/m1/s1.
What are the key properties of (4R)-4-[(1R)-1-[7-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one?
(4R)-4-[(1R)-1-[7-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one has a molecular weight of 440.43 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1R)-1-[7-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one is sourced from PubChem (CID 71241955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).