6-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]oxypyran-2-one

C19H18F3NO4 — CID 90628781

IUPAC6-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]oxypyran-2-one
SMILESCc1cc(OC2CCN(C(=O)Cc3ccc(C(F)(F)F)cc3)C2)cc(=O)o1
InChIInChI=1S/C19H18F3NO4/c1-12-8-16(10-18(25)26-12)27-15-6-7-23(11-15)17(24)9-13-2-4-14(5-3-13)19(20,21)22/h2-5,8,10,15H,6-7,9,11H2,1H3
InChIKeyCTSIYUHJRINGFT-UHFFFAOYSA-N
MW381.35 g/mol
LogP3.19
Rot. Bonds4

About 6-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]oxypyran-2-one

6-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]oxypyran-2-one (PubChem CID 90628781) has the molecular formula C19H18F3NO4 and a molecular weight of 381.35 g/mol. Its IUPAC name is 6-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]oxypyran-2-one.

Molecular Properties

Compound Name6-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]oxypyran-2-one
PubChem CID90628781
Molecular FormulaC19H18F3NO4
Molecular Weight381.35 g/mol
Exact Mass381.12
IUPAC Name6-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]oxypyran-2-one
SMILESCc1cc(OC2CCN(C(=O)Cc3ccc(C(F)(F)F)cc3)C2)cc(=O)o1
InChIInChI=1S/C19H18F3NO4/c1-12-8-16(10-18(25)26-12)27-15-6-7-23(11-15)17(24)9-13-2-4-14(5-3-13)19(20,21)22/h2-5,8,10,15H,6-7,9,11H2,1H3
InChIKeyCTSIYUHJRINGFT-UHFFFAOYSA-N
XLogP3.19
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[2-[3-(2-methyl-6-oxopyran-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]phenyl]acetamide
CID 90628659
6-methyl-4-[(3R)-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]oxypyran-2-one
CID 129410643
4-[1-[3-(4-bromophenyl)propanoyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 90628629
4-[1-(2-cyclohexylacetyl)pyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 90628717
1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 90639254
6-methyl-4-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxypyran-2-one
CID 121155728
6-methyl-4-[1-(2-pyrrol-1-ylacetyl)piperidin-4-yl]oxypyran-2-one
CID 90629092
6-methyl-4-[(3R)-1-(5-methylthiophene-2-carbonyl)pyrrolidin-3-yl]oxypyran-2-one
CID 99877879
1-[(3S)-3-[(5-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 129417053
(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 175135309
N-cyclohexyl-3-(2-methyl-6-oxopyran-4-yl)oxypyrrolidine-1-carboxamide
CID 90628813
4-[1-[(E)-3-(furan-2-yl)prop-2-enoyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 90628516

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]oxypyran-2-one?
The IUPAC name of 6-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]oxypyran-2-one (CID 90628781) is 6-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]oxypyran-2-one.
What is the SMILES notation for 6-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]oxypyran-2-one?
The canonical SMILES for 6-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]oxypyran-2-one is Cc1cc(OC2CCN(C(=O)Cc3ccc(C(F)(F)F)cc3)C2)cc(=O)o1.
What is the InChIKey of 6-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]oxypyran-2-one?
The InChIKey is CTSIYUHJRINGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO4/c1-12-8-16(10-18(25)26-12)27-15-6-7-23(11-15)17(24)9-13-2-4-14(5-3-13)19(20,21)22/h2-5,8,10,15H,6-7,9,11H2,1H3.
What are the key properties of 6-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]oxypyran-2-one?
6-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]oxypyran-2-one has a molecular weight of 381.35 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]oxypyran-2-one is sourced from PubChem (CID 90628781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).