1-[4-[2-[2-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]-2-prop-1-en-2-ylhexa-2,4-dien-1-one

C29H40FN3O3 — CID 123231793

IUPAC1-[4-[2-[2-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]-2-prop-1-en-2-ylhexa-2,4-dien-1-one
SMILESC=C(C)C(=CC=CC)C(=O)N1CCN(CC(=O)c2ccc(OCCCN3CCCC3C)cc2F)CC1
InChIInChI=1S/C29H40FN3O3/c1-5-6-10-25(22(2)3)29(35)33-17-15-31(16-18-33)21-28(34)26-12-11-24(20-27(26)30)36-19-8-14-32-13-7-9-23(32)4/h5-6,10-12,20,23H,2,7-9,13-19,21H2,1,3-4H3
InChIKeyKGWHMMNHPCZGPU-UHFFFAOYSA-N
MW497.66 g/mol
LogP4.48
Rot. Bonds11

About 1-[4-[2-[2-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]-2-prop-1-en-2-ylhexa-2,4-dien-1-one

1-[4-[2-[2-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]-2-prop-1-en-2-ylhexa-2,4-dien-1-one (PubChem CID 123231793) has the molecular formula C29H40FN3O3 and a molecular weight of 497.66 g/mol. Its IUPAC name is 1-[4-[2-[2-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]-2-prop-1-en-2-ylhexa-2,4-dien-1-one.

Molecular Properties

Compound Name1-[4-[2-[2-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]-2-prop-1-en-2-ylhexa-2,4-dien-1-one
PubChem CID123231793
Molecular FormulaC29H40FN3O3
Molecular Weight497.66 g/mol
Exact Mass497.31
IUPAC Name1-[4-[2-[2-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]-2-prop-1-en-2-ylhexa-2,4-dien-1-one
SMILESC=C(C)C(=CC=CC)C(=O)N1CCN(CC(=O)c2ccc(OCCCN3CCCC3C)cc2F)CC1
InChIInChI=1S/C29H40FN3O3/c1-5-6-10-25(22(2)3)29(35)33-17-15-31(16-18-33)21-28(34)26-12-11-24(20-27(26)30)36-19-8-14-32-13-7-9-23(32)4/h5-6,10-12,20,23H,2,7-9,13-19,21H2,1,3-4H3
InChIKeyKGWHMMNHPCZGPU-UHFFFAOYSA-N
XLogP4.48
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.66
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-benzoylpiperazin-1-yl)-1-[2-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]ethanone
CID 66847388
1-[4-[3-(2-aminopyrrolidin-1-yl)propoxy]-2-fluorophenyl]-2-(4-benzoylpiperazin-1-yl)ethanone
CID 123200666
(4-fluorophenyl) 4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate
CID 77446957
N,N-dimethyl-4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxamide
CID 75306580
2-methylpropyl 4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate
CID 77446952
1-[4-[2-[3-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one
CID 77430744
1-(4-butoxy-2-fluorophenyl)-2-piperazin-1-ylethanone
CID 165354806
methyl 4-[2-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate
CID 77446955
(2R)-1-[3-[4-(4-fluorophenoxy)phenoxy]propyl]-2-methylpyrrolidine
CID 141409684
4-(2,5-difluorobenzoyl)-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]piperazin-2-one
CID 71051764
4-(3,5-difluorobenzoyl)-1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one
CID 24749079
ethyl 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidine-1-carboxylate
CID 86298856

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]-2-prop-1-en-2-ylhexa-2,4-dien-1-one?
The IUPAC name of 1-[4-[2-[2-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]-2-prop-1-en-2-ylhexa-2,4-dien-1-one (CID 123231793) is 1-[4-[2-[2-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]-2-prop-1-en-2-ylhexa-2,4-dien-1-one.
What is the SMILES notation for 1-[4-[2-[2-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]-2-prop-1-en-2-ylhexa-2,4-dien-1-one?
The canonical SMILES for 1-[4-[2-[2-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]-2-prop-1-en-2-ylhexa-2,4-dien-1-one is C=C(C)C(=CC=CC)C(=O)N1CCN(CC(=O)c2ccc(OCCCN3CCCC3C)cc2F)CC1.
What is the InChIKey of 1-[4-[2-[2-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]-2-prop-1-en-2-ylhexa-2,4-dien-1-one?
The InChIKey is KGWHMMNHPCZGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40FN3O3/c1-5-6-10-25(22(2)3)29(35)33-17-15-31(16-18-33)21-28(34)26-12-11-24(20-27(26)30)36-19-8-14-32-13-7-9-23(32)4/h5-6,10-12,20,23H,2,7-9,13-19,21H2,1,3-4H3.
What are the key properties of 1-[4-[2-[2-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]-2-prop-1-en-2-ylhexa-2,4-dien-1-one?
1-[4-[2-[2-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]-2-prop-1-en-2-ylhexa-2,4-dien-1-one has a molecular weight of 497.66 g/mol, XLogP of 4.48, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]-2-prop-1-en-2-ylhexa-2,4-dien-1-one is sourced from PubChem (CID 123231793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).