ethyl 1-[4-[1-(2,4-difluorophenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]piperidine-4-carboxylate

C29H30F2N2O3 — CID 66666061

IUPACethyl 1-[4-[1-(2,4-difluorophenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(C(CC(=O)c3ccnc(C)c3)c3ccc(F)cc3F)cc2)CC1
InChIInChI=1S/C29H30F2N2O3/c1-3-36-29(35)21-11-14-33(15-12-21)24-7-4-20(5-8-24)26(25-9-6-23(30)17-27(25)31)18-28(34)22-10-13-32-19(2)16-22/h4-10,13,16-17,21,26H,3,11-12,14-15,18H2,1-2H3
InChIKeyCUGPXVQEGQQPQY-UHFFFAOYSA-N
MW492.57 g/mol
LogP5.85
Rot. Bonds8

About ethyl 1-[4-[1-(2,4-difluorophenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]piperidine-4-carboxylate

ethyl 1-[4-[1-(2,4-difluorophenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]piperidine-4-carboxylate (PubChem CID 66666061) has the molecular formula C29H30F2N2O3 and a molecular weight of 492.57 g/mol. Its IUPAC name is ethyl 1-[4-[1-(2,4-difluorophenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[1-(2,4-difluorophenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]piperidine-4-carboxylate
PubChem CID66666061
Molecular FormulaC29H30F2N2O3
Molecular Weight492.57 g/mol
Exact Mass492.22
IUPAC Nameethyl 1-[4-[1-(2,4-difluorophenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(C(CC(=O)c3ccnc(C)c3)c3ccc(F)cc3F)cc2)CC1
InChIInChI=1S/C29H30F2N2O3/c1-3-36-29(35)21-11-14-33(15-12-21)24-7-4-20(5-8-24)26(25-9-6-23(30)17-27(25)31)18-28(34)22-10-13-32-19(2)16-22/h4-10,13,16-17,21,26H,3,11-12,14-15,18H2,1-2H3
InChIKeyCUGPXVQEGQQPQY-UHFFFAOYSA-N
XLogP5.85
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.57
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[1-(2,4-difluorophenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-[1-(2,4-difluorophenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]piperidine-4-carboxylate (CID 66666061) is ethyl 1-[4-[1-(2,4-difluorophenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[1-(2,4-difluorophenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[1-(2,4-difluorophenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccc(C(CC(=O)c3ccnc(C)c3)c3ccc(F)cc3F)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[1-(2,4-difluorophenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]piperidine-4-carboxylate?
The InChIKey is CUGPXVQEGQQPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N2O3/c1-3-36-29(35)21-11-14-33(15-12-21)24-7-4-20(5-8-24)26(25-9-6-23(30)17-27(25)31)18-28(34)22-10-13-32-19(2)16-22/h4-10,13,16-17,21,26H,3,11-12,14-15,18H2,1-2H3.
What are the key properties of ethyl 1-[4-[1-(2,4-difluorophenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]piperidine-4-carboxylate?
ethyl 1-[4-[1-(2,4-difluorophenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]piperidine-4-carboxylate has a molecular weight of 492.57 g/mol, XLogP of 5.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[1-(2,4-difluorophenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 66666061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).