3-(cyclopentanecarbonyl)-4-[(Z)-2-(methylideneamino)ethenyl]-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-2H-pyrrol-5-one

C24H28F3N3O2 — CID 130389426

IUPAC3-(cyclopentanecarbonyl)-4-[(Z)-2-(methylideneamino)ethenyl]-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-2H-pyrrol-5-one
SMILESC=N/C=C\C1=C(C(=O)C2CCCC2)CN(C(C)c2cnc(CCC(F)(F)F)c(C)c2)C1=O
InChIInChI=1S/C24H28F3N3O2/c1-15-12-18(13-29-21(15)8-10-24(25,26)27)16(2)30-14-20(19(23(30)32)9-11-28-3)22(31)17-6-4-5-7-17/h9,11-13,16-17H,3-8,10,14H2,1-2H3/b11-9-
InChIKeyDCMWIPMCJIDXRR-LUAWRHEFSA-N
MW447.50 g/mol
LogP5.06
Rot. Bonds8

About 3-(cyclopentanecarbonyl)-4-[(Z)-2-(methylideneamino)ethenyl]-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-2H-pyrrol-5-one

3-(cyclopentanecarbonyl)-4-[(Z)-2-(methylideneamino)ethenyl]-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-2H-pyrrol-5-one (PubChem CID 130389426) has the molecular formula C24H28F3N3O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is 3-(cyclopentanecarbonyl)-4-[(Z)-2-(methylideneamino)ethenyl]-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(cyclopentanecarbonyl)-4-[(Z)-2-(methylideneamino)ethenyl]-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-2H-pyrrol-5-one
PubChem CID130389426
Molecular FormulaC24H28F3N3O2
Molecular Weight447.50 g/mol
Exact Mass447.21
IUPAC Name3-(cyclopentanecarbonyl)-4-[(Z)-2-(methylideneamino)ethenyl]-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-2H-pyrrol-5-one
SMILESC=N/C=C\C1=C(C(=O)C2CCCC2)CN(C(C)c2cnc(CCC(F)(F)F)c(C)c2)C1=O
InChIInChI=1S/C24H28F3N3O2/c1-15-12-18(13-29-21(15)8-10-24(25,26)27)16(2)30-14-20(19(23(30)32)9-11-28-3)22(31)17-6-4-5-7-17/h9,11-13,16-17H,3-8,10,14H2,1-2H3/b11-9-
InChIKeyDCMWIPMCJIDXRR-LUAWRHEFSA-N
XLogP5.06
TPSA62.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.50
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentanecarbonyl)-4-[(Z)-2-(methylideneamino)ethenyl]-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-2H-pyrrol-5-one?
The IUPAC name of 3-(cyclopentanecarbonyl)-4-[(Z)-2-(methylideneamino)ethenyl]-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-2H-pyrrol-5-one (CID 130389426) is 3-(cyclopentanecarbonyl)-4-[(Z)-2-(methylideneamino)ethenyl]-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-2H-pyrrol-5-one.
What is the SMILES notation for 3-(cyclopentanecarbonyl)-4-[(Z)-2-(methylideneamino)ethenyl]-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-2H-pyrrol-5-one?
The canonical SMILES for 3-(cyclopentanecarbonyl)-4-[(Z)-2-(methylideneamino)ethenyl]-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-2H-pyrrol-5-one is C=N/C=C\C1=C(C(=O)C2CCCC2)CN(C(C)c2cnc(CCC(F)(F)F)c(C)c2)C1=O.
What is the InChIKey of 3-(cyclopentanecarbonyl)-4-[(Z)-2-(methylideneamino)ethenyl]-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-2H-pyrrol-5-one?
The InChIKey is DCMWIPMCJIDXRR-LUAWRHEFSA-N. The full InChI is InChI=1S/C24H28F3N3O2/c1-15-12-18(13-29-21(15)8-10-24(25,26)27)16(2)30-14-20(19(23(30)32)9-11-28-3)22(31)17-6-4-5-7-17/h9,11-13,16-17H,3-8,10,14H2,1-2H3/b11-9-.
What are the key properties of 3-(cyclopentanecarbonyl)-4-[(Z)-2-(methylideneamino)ethenyl]-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-2H-pyrrol-5-one?
3-(cyclopentanecarbonyl)-4-[(Z)-2-(methylideneamino)ethenyl]-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-2H-pyrrol-5-one has a molecular weight of 447.50 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopentanecarbonyl)-4-[(Z)-2-(methylideneamino)ethenyl]-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-2H-pyrrol-5-one is sourced from PubChem (CID 130389426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).