ethyl 2-chloro-4-[[1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate

C22H24ClFN2O3 — CID 46777124

IUPACethyl 2-chloro-4-[[1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCCN(Cc3ccc(F)cc3)C2)cc1Cl
InChIInChI=1S/C22H24ClFN2O3/c1-2-29-22(28)19-10-9-18(12-20(19)23)25-21(27)16-4-3-11-26(14-16)13-15-5-7-17(24)8-6-15/h5-10,12,16H,2-4,11,13-14H2,1H3,(H,25,27)
InChIKeyKFEOYCLDGTWTLK-UHFFFAOYSA-N
MW418.90 g/mol
LogP4.51
Rot. Bonds6

About ethyl 2-chloro-4-[[1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate

ethyl 2-chloro-4-[[1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate (PubChem CID 46777124) has the molecular formula C22H24ClFN2O3 and a molecular weight of 418.90 g/mol. Its IUPAC name is ethyl 2-chloro-4-[[1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-4-[[1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate
PubChem CID46777124
Molecular FormulaC22H24ClFN2O3
Molecular Weight418.90 g/mol
Exact Mass418.15
IUPAC Nameethyl 2-chloro-4-[[1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCCN(Cc3ccc(F)cc3)C2)cc1Cl
InChIInChI=1S/C22H24ClFN2O3/c1-2-29-22(28)19-10-9-18(12-20(19)23)25-21(27)16-4-3-11-26(14-16)13-15-5-7-17(24)8-6-15/h5-10,12,16H,2-4,11,13-14H2,1H3,(H,25,27)
InChIKeyKFEOYCLDGTWTLK-UHFFFAOYSA-N
XLogP4.51
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-[[1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-chloro-4-[[1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate (CID 46777124) is ethyl 2-chloro-4-[[1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-chloro-4-[[1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-chloro-4-[[1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2CCCN(Cc3ccc(F)cc3)C2)cc1Cl.
What is the InChIKey of ethyl 2-chloro-4-[[1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate?
The InChIKey is KFEOYCLDGTWTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN2O3/c1-2-29-22(28)19-10-9-18(12-20(19)23)25-21(27)16-4-3-11-26(14-16)13-15-5-7-17(24)8-6-15/h5-10,12,16H,2-4,11,13-14H2,1H3,(H,25,27).
What are the key properties of ethyl 2-chloro-4-[[1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate?
ethyl 2-chloro-4-[[1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate has a molecular weight of 418.90 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-[[1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 46777124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).