(4-fluorophenyl) 4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate

C27H34FN3O4 — CID 77446957

IUPAC(4-fluorophenyl) 4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate
SMILESCC1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)Oc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C27H34FN3O4/c1-21-4-2-13-30(21)14-3-19-34-24-9-5-22(6-10-24)26(32)20-29-15-17-31(18-16-29)27(33)35-25-11-7-23(28)8-12-25/h5-12,21H,2-4,13-20H2,1H3
InChIKeyIGSJOLHJKRUAEV-UHFFFAOYSA-N
MW483.58 g/mol
LogP4.08
Rot. Bonds9

About (4-fluorophenyl) 4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate

(4-fluorophenyl) 4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 77446957) has the molecular formula C27H34FN3O4 and a molecular weight of 483.58 g/mol. Its IUPAC name is (4-fluorophenyl) 4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl) 4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate
PubChem CID77446957
Molecular FormulaC27H34FN3O4
Molecular Weight483.58 g/mol
Exact Mass483.25
IUPAC Name(4-fluorophenyl) 4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate
SMILESCC1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)Oc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C27H34FN3O4/c1-21-4-2-13-30(21)14-3-19-34-24-9-5-22(6-10-24)26(32)20-29-15-17-31(18-16-29)27(33)35-25-11-7-23(28)8-12-25/h5-12,21H,2-4,13-20H2,1H3
InChIKeyIGSJOLHJKRUAEV-UHFFFAOYSA-N
XLogP4.08
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-fluorophenyl) 4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate with MolForge

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Related Compounds

2-methylpropyl 4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate
CID 77446952
N,N-dimethyl-4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxamide
CID 75306580
(2R)-1-[3-[4-(4-fluorophenoxy)phenoxy]propyl]-2-methylpyrrolidine
CID 141409684
methyl 4-[2-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate
CID 77446955
2-(4-benzoylpiperazin-1-yl)-1-[2-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]ethanone
CID 66847388
1-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]pyrrolidin-2-one;hydrochloride
CID 66847587
1-[4-[2-[3-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one
CID 77430744
ethyl 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4-oxobutanoate
CID 59651969
(4-fluorophenyl) 3-methyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxylate
CID 174603905
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
1-[(2R)-2-[(2R)-1-[3-(4-fluorophenoxy)propyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95346776

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of (4-fluorophenyl) 4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate (CID 77446957) is (4-fluorophenyl) 4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for (4-fluorophenyl) 4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for (4-fluorophenyl) 4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate is CC1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)Oc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of (4-fluorophenyl) 4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is IGSJOLHJKRUAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O4/c1-21-4-2-13-30(21)14-3-19-34-24-9-5-22(6-10-24)26(32)20-29-15-17-31(18-16-29)27(33)35-25-11-7-23(28)8-12-25/h5-12,21H,2-4,13-20H2,1H3.
What are the key properties of (4-fluorophenyl) 4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate?
(4-fluorophenyl) 4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 483.58 g/mol, XLogP of 4.08, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 77446957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).