4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one

C22H21F3N2O3 — CID 42881975

IUPAC4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESO=C1CC(C(=O)N2CCc3ccccc3C2)CN1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H21F3N2O3/c23-22(24,25)30-19-7-5-15(6-8-19)12-27-14-18(11-20(27)28)21(29)26-10-9-16-3-1-2-4-17(16)13-26/h1-8,18H,9-14H2
InChIKeyCQANAMAGPVQQRG-UHFFFAOYSA-N
MW418.42 g/mol
LogP3.52
Rot. Bonds4

About 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one

4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (PubChem CID 42881975) has the molecular formula C22H21F3N2O3 and a molecular weight of 418.42 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
PubChem CID42881975
Molecular FormulaC22H21F3N2O3
Molecular Weight418.42 g/mol
Exact Mass418.15
IUPAC Name4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESO=C1CC(C(=O)N2CCc3ccccc3C2)CN1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H21F3N2O3/c23-22(24,25)30-19-7-5-15(6-8-19)12-27-14-18(11-20(27)28)21(29)26-10-9-16-3-1-2-4-17(16)13-26/h1-8,18H,9-14H2
InChIKeyCQANAMAGPVQQRG-UHFFFAOYSA-N
XLogP3.52
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one with MolForge

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Related Compounds

5-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 46109570
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 113184636
1-[(4-methoxyphenyl)methyl]-4-(1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carbonyl)pyrrolidin-2-one
CID 20881289
(3R)-N-benzyl-5-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide
CID 93018118
(4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 42497316
(3S)-N-(3-methoxypropyl)-5-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide
CID 93018135
(4S)-1-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one
CID 7337143
phenyl 4-(1-benzyl-5-oxopyrrolidine-3-carbonyl)piperazine-1-carboxylate
CID 108568580
(4S)-4-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 97275458
4-(4-phenylpiperidine-1-carbonyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
CID 143724939
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
CID 113184018
tert-butyl 4-[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate
CID 29127771

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (CID 42881975) is 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is O=C1CC(C(=O)N2CCc3ccccc3C2)CN1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is CQANAMAGPVQQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O3/c23-22(24,25)30-19-7-5-15(6-8-19)12-27-14-18(11-20(27)28)21(29)26-10-9-16-3-1-2-4-17(16)13-26/h1-8,18H,9-14H2.
What are the key properties of 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 418.42 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 42881975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).