2-[4-fluoro-3-(2-methylphenyl)phenyl]-4-[1-[2-(propylideneamino)prop-2-enoyl]piperidin-4-yl]cyclopentan-1-one

C29H33FN2O2 — CID 123468163

IUPAC2-[4-fluoro-3-(2-methylphenyl)phenyl]-4-[1-[2-(propylideneamino)prop-2-enoyl]piperidin-4-yl]cyclopentan-1-one
SMILESC=C(/N=C/CC)C(=O)N1CCC(C2CC(=O)C(c3ccc(F)c(-c4ccccc4C)c3)C2)CC1
InChIInChI=1S/C29H33FN2O2/c1-4-13-31-20(3)29(34)32-14-11-21(12-15-32)23-17-25(28(33)18-23)22-9-10-27(30)26(16-22)24-8-6-5-7-19(24)2/h5-10,13,16,21,23,25H,3-4,11-12,14-15,17-18H2,1-2H3/b31-13+
InChIKeyHEHPXTAQJFLRKC-IURWMYGYSA-N
MW460.59 g/mol
LogP6.10
Rot. Bonds6

About 2-[4-fluoro-3-(2-methylphenyl)phenyl]-4-[1-[2-(propylideneamino)prop-2-enoyl]piperidin-4-yl]cyclopentan-1-one

2-[4-fluoro-3-(2-methylphenyl)phenyl]-4-[1-[2-(propylideneamino)prop-2-enoyl]piperidin-4-yl]cyclopentan-1-one (PubChem CID 123468163) has the molecular formula C29H33FN2O2 and a molecular weight of 460.59 g/mol. Its IUPAC name is 2-[4-fluoro-3-(2-methylphenyl)phenyl]-4-[1-[2-(propylideneamino)prop-2-enoyl]piperidin-4-yl]cyclopentan-1-one.

Molecular Properties

Compound Name2-[4-fluoro-3-(2-methylphenyl)phenyl]-4-[1-[2-(propylideneamino)prop-2-enoyl]piperidin-4-yl]cyclopentan-1-one
PubChem CID123468163
Molecular FormulaC29H33FN2O2
Molecular Weight460.59 g/mol
Exact Mass460.25
IUPAC Name2-[4-fluoro-3-(2-methylphenyl)phenyl]-4-[1-[2-(propylideneamino)prop-2-enoyl]piperidin-4-yl]cyclopentan-1-one
SMILESC=C(/N=C/CC)C(=O)N1CCC(C2CC(=O)C(c3ccc(F)c(-c4ccccc4C)c3)C2)CC1
InChIInChI=1S/C29H33FN2O2/c1-4-13-31-20(3)29(34)32-14-11-21(12-15-32)23-17-25(28(33)18-23)22-9-10-27(30)26(16-22)24-8-6-5-7-19(24)2/h5-10,13,16,21,23,25H,3-4,11-12,14-15,17-18H2,1-2H3/b31-13+
InChIKeyHEHPXTAQJFLRKC-IURWMYGYSA-N
XLogP6.10
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.59
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-(2-methylphenyl)phenyl]-4-[1-[2-(propylideneamino)prop-2-enoyl]piperidin-4-yl]cyclopentan-1-one?
The IUPAC name of 2-[4-fluoro-3-(2-methylphenyl)phenyl]-4-[1-[2-(propylideneamino)prop-2-enoyl]piperidin-4-yl]cyclopentan-1-one (CID 123468163) is 2-[4-fluoro-3-(2-methylphenyl)phenyl]-4-[1-[2-(propylideneamino)prop-2-enoyl]piperidin-4-yl]cyclopentan-1-one.
What is the SMILES notation for 2-[4-fluoro-3-(2-methylphenyl)phenyl]-4-[1-[2-(propylideneamino)prop-2-enoyl]piperidin-4-yl]cyclopentan-1-one?
The canonical SMILES for 2-[4-fluoro-3-(2-methylphenyl)phenyl]-4-[1-[2-(propylideneamino)prop-2-enoyl]piperidin-4-yl]cyclopentan-1-one is C=C(/N=C/CC)C(=O)N1CCC(C2CC(=O)C(c3ccc(F)c(-c4ccccc4C)c3)C2)CC1.
What is the InChIKey of 2-[4-fluoro-3-(2-methylphenyl)phenyl]-4-[1-[2-(propylideneamino)prop-2-enoyl]piperidin-4-yl]cyclopentan-1-one?
The InChIKey is HEHPXTAQJFLRKC-IURWMYGYSA-N. The full InChI is InChI=1S/C29H33FN2O2/c1-4-13-31-20(3)29(34)32-14-11-21(12-15-32)23-17-25(28(33)18-23)22-9-10-27(30)26(16-22)24-8-6-5-7-19(24)2/h5-10,13,16,21,23,25H,3-4,11-12,14-15,17-18H2,1-2H3/b31-13+.
What are the key properties of 2-[4-fluoro-3-(2-methylphenyl)phenyl]-4-[1-[2-(propylideneamino)prop-2-enoyl]piperidin-4-yl]cyclopentan-1-one?
2-[4-fluoro-3-(2-methylphenyl)phenyl]-4-[1-[2-(propylideneamino)prop-2-enoyl]piperidin-4-yl]cyclopentan-1-one has a molecular weight of 460.59 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-(2-methylphenyl)phenyl]-4-[1-[2-(propylideneamino)prop-2-enoyl]piperidin-4-yl]cyclopentan-1-one is sourced from PubChem (CID 123468163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).