1-[2-[2-methoxy-5-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-4-phenylbutane-1,4-dione

C22H22F3NO3 — CID 176997633

IUPAC1-[2-[2-methoxy-5-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
SMILESCOc1ccc(C(F)(F)F)cc1C1CCCN1C(=O)CCC(=O)c1ccccc1
InChIInChI=1S/C22H22F3NO3/c1-29-20-11-9-16(22(23,24)25)14-17(20)18-8-5-13-26(18)21(28)12-10-19(27)15-6-3-2-4-7-15/h2-4,6-7,9,11,14,18H,5,8,10,12-13H2,1H3
InChIKeyCMGPGVRQNPEKMF-UHFFFAOYSA-N
MW405.42 g/mol
LogP5.04
Rot. Bonds6

About 1-[2-[2-methoxy-5-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-4-phenylbutane-1,4-dione

1-[2-[2-methoxy-5-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-4-phenylbutane-1,4-dione (PubChem CID 176997633) has the molecular formula C22H22F3NO3 and a molecular weight of 405.42 g/mol. Its IUPAC name is 1-[2-[2-methoxy-5-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-4-phenylbutane-1,4-dione.

Molecular Properties

Compound Name1-[2-[2-methoxy-5-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
PubChem CID176997633
Molecular FormulaC22H22F3NO3
Molecular Weight405.42 g/mol
Exact Mass405.16
IUPAC Name1-[2-[2-methoxy-5-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
SMILESCOc1ccc(C(F)(F)F)cc1C1CCCN1C(=O)CCC(=O)c1ccccc1
InChIInChI=1S/C22H22F3NO3/c1-29-20-11-9-16(22(23,24)25)14-17(20)18-8-5-13-26(18)21(28)12-10-19(27)15-6-3-2-4-7-15/h2-4,6-7,9,11,14,18H,5,8,10,12-13H2,1H3
InChIKeyCMGPGVRQNPEKMF-UHFFFAOYSA-N
XLogP5.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.42
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
CID 51254000
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 55433882
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 26817398
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 51255954
1-(4-bromophenyl)-4-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]butane-1,4-dione
CID 26818220
N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]benzamide
CID 46636840
1-[2-(2-methoxyphenyl)piperazin-1-yl]-4-phenylbutane-1,4-dione
CID 120735113
2-chloro-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 176997579
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethanone
CID 55756866
1-[2-(2-methoxyphenyl)piperazin-1-yl]-4-phenylbutane-1,4-dione;hydrochloride
CID 120735112
1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-2-methylsulfanylethanone
CID 56822662
N-[2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 31060671

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-methoxy-5-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-4-phenylbutane-1,4-dione?
The IUPAC name of 1-[2-[2-methoxy-5-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-4-phenylbutane-1,4-dione (CID 176997633) is 1-[2-[2-methoxy-5-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-4-phenylbutane-1,4-dione.
What is the SMILES notation for 1-[2-[2-methoxy-5-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-4-phenylbutane-1,4-dione?
The canonical SMILES for 1-[2-[2-methoxy-5-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-4-phenylbutane-1,4-dione is COc1ccc(C(F)(F)F)cc1C1CCCN1C(=O)CCC(=O)c1ccccc1.
What is the InChIKey of 1-[2-[2-methoxy-5-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-4-phenylbutane-1,4-dione?
The InChIKey is CMGPGVRQNPEKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO3/c1-29-20-11-9-16(22(23,24)25)14-17(20)18-8-5-13-26(18)21(28)12-10-19(27)15-6-3-2-4-7-15/h2-4,6-7,9,11,14,18H,5,8,10,12-13H2,1H3.
What are the key properties of 1-[2-[2-methoxy-5-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-4-phenylbutane-1,4-dione?
1-[2-[2-methoxy-5-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-4-phenylbutane-1,4-dione has a molecular weight of 405.42 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-methoxy-5-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-4-phenylbutane-1,4-dione is sourced from PubChem (CID 176997633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).