ethyl 1-[3-(4-fluoroanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate

C23H27FN2O3 — CID 4018333

IUPACethyl 1-[3-(4-fluoroanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)CCN(CCC(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C23H27FN2O3/c1-2-29-22(28)23(18-6-4-3-5-7-18)13-16-26(17-14-23)15-12-21(27)25-20-10-8-19(24)9-11-20/h3-11H,2,12-17H2,1H3,(H,25,27)
InChIKeyLIHIPJDKYVGEQP-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.75
Rot. Bonds7

About ethyl 1-[3-(4-fluoroanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate

ethyl 1-[3-(4-fluoroanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate (PubChem CID 4018333) has the molecular formula C23H27FN2O3 and a molecular weight of 398.48 g/mol. Its IUPAC name is ethyl 1-[3-(4-fluoroanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(4-fluoroanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate
PubChem CID4018333
Molecular FormulaC23H27FN2O3
Molecular Weight398.48 g/mol
Exact Mass398.20
IUPAC Nameethyl 1-[3-(4-fluoroanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)CCN(CCC(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C23H27FN2O3/c1-2-29-22(28)23(18-6-4-3-5-7-18)13-16-26(17-14-23)15-12-21(27)25-20-10-8-19(24)9-11-20/h3-11H,2,12-17H2,1H3,(H,25,27)
InChIKeyLIHIPJDKYVGEQP-UHFFFAOYSA-N
XLogP3.75
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(4-fluoroanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-(4-fluoroanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate (CID 4018333) is ethyl 1-[3-(4-fluoroanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(4-fluoroanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(4-fluoroanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate is CCOC(=O)C1(c2ccccc2)CCN(CCC(=O)Nc2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 1-[3-(4-fluoroanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate?
The InChIKey is LIHIPJDKYVGEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O3/c1-2-29-22(28)23(18-6-4-3-5-7-18)13-16-26(17-14-23)15-12-21(27)25-20-10-8-19(24)9-11-20/h3-11H,2,12-17H2,1H3,(H,25,27).
What are the key properties of ethyl 1-[3-(4-fluoroanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate?
ethyl 1-[3-(4-fluoroanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate has a molecular weight of 398.48 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(4-fluoroanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 4018333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).