ethyl 1-[1-[(2-fluorophenyl)methyl]-5-phenylpiperidine-3-carbonyl]piperidine-3-carboxylate

C27H33FN2O3 — CID 42865651

IUPACethyl 1-[1-[(2-fluorophenyl)methyl]-5-phenylpiperidine-3-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C2CC(c3ccccc3)CN(Cc3ccccc3F)C2)C1
InChIInChI=1S/C27H33FN2O3/c1-2-33-27(32)22-12-8-14-30(19-22)26(31)24-15-23(20-9-4-3-5-10-20)17-29(18-24)16-21-11-6-7-13-25(21)28/h3-7,9-11,13,22-24H,2,8,12,14-19H2,1H3
InChIKeyVCZPFBHVKTVAHY-UHFFFAOYSA-N
MW452.57 g/mol
LogP4.23
Rot. Bonds6

About ethyl 1-[1-[(2-fluorophenyl)methyl]-5-phenylpiperidine-3-carbonyl]piperidine-3-carboxylate

ethyl 1-[1-[(2-fluorophenyl)methyl]-5-phenylpiperidine-3-carbonyl]piperidine-3-carboxylate (PubChem CID 42865651) has the molecular formula C27H33FN2O3 and a molecular weight of 452.57 g/mol. Its IUPAC name is ethyl 1-[1-[(2-fluorophenyl)methyl]-5-phenylpiperidine-3-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[(2-fluorophenyl)methyl]-5-phenylpiperidine-3-carbonyl]piperidine-3-carboxylate
PubChem CID42865651
Molecular FormulaC27H33FN2O3
Molecular Weight452.57 g/mol
Exact Mass452.25
IUPAC Nameethyl 1-[1-[(2-fluorophenyl)methyl]-5-phenylpiperidine-3-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C2CC(c3ccccc3)CN(Cc3ccccc3F)C2)C1
InChIInChI=1S/C27H33FN2O3/c1-2-33-27(32)22-12-8-14-30(19-22)26(31)24-15-23(20-9-4-3-5-10-20)17-29(18-24)16-21-11-6-7-13-25(21)28/h3-7,9-11,13,22-24H,2,8,12,14-19H2,1H3
InChIKeyVCZPFBHVKTVAHY-UHFFFAOYSA-N
XLogP4.23
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[(2-fluorophenyl)methyl]-5-phenylpiperidine-3-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[1-[(2-fluorophenyl)methyl]-5-phenylpiperidine-3-carbonyl]piperidine-3-carboxylate (CID 42865651) is ethyl 1-[1-[(2-fluorophenyl)methyl]-5-phenylpiperidine-3-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[1-[(2-fluorophenyl)methyl]-5-phenylpiperidine-3-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[1-[(2-fluorophenyl)methyl]-5-phenylpiperidine-3-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)C2CC(c3ccccc3)CN(Cc3ccccc3F)C2)C1.
What is the InChIKey of ethyl 1-[1-[(2-fluorophenyl)methyl]-5-phenylpiperidine-3-carbonyl]piperidine-3-carboxylate?
The InChIKey is VCZPFBHVKTVAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN2O3/c1-2-33-27(32)22-12-8-14-30(19-22)26(31)24-15-23(20-9-4-3-5-10-20)17-29(18-24)16-21-11-6-7-13-25(21)28/h3-7,9-11,13,22-24H,2,8,12,14-19H2,1H3.
What are the key properties of ethyl 1-[1-[(2-fluorophenyl)methyl]-5-phenylpiperidine-3-carbonyl]piperidine-3-carboxylate?
ethyl 1-[1-[(2-fluorophenyl)methyl]-5-phenylpiperidine-3-carbonyl]piperidine-3-carboxylate has a molecular weight of 452.57 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[(2-fluorophenyl)methyl]-5-phenylpiperidine-3-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 42865651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).