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

C22H25FN2O3 — CID 46774412

IUPACethyl 3-[[1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C2CCCN(Cc3ccc(F)cc3)C2)c1
InChIInChI=1S/C22H25FN2O3/c1-2-28-22(27)17-5-3-7-20(13-17)24-21(26)18-6-4-12-25(15-18)14-16-8-10-19(23)11-9-16/h3,5,7-11,13,18H,2,4,6,12,14-15H2,1H3,(H,24,26)
InChIKeyZGWCRIWPJZEXTB-UHFFFAOYSA-N
MW384.45 g/mol
LogP3.85
Rot. Bonds6

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

ethyl 3-[[1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate (PubChem CID 46774412) has the molecular formula C22H25FN2O3 and a molecular weight of 384.45 g/mol. Its IUPAC name is ethyl 3-[[1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate
PubChem CID46774412
Molecular FormulaC22H25FN2O3
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC Nameethyl 3-[[1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C2CCCN(Cc3ccc(F)cc3)C2)c1
InChIInChI=1S/C22H25FN2O3/c1-2-28-22(27)17-5-3-7-20(13-17)24-21(26)18-6-4-12-25(15-18)14-16-8-10-19(23)11-9-16/h3,5,7-11,13,18H,2,4,6,12,14-15H2,1H3,(H,24,26)
InChIKeyZGWCRIWPJZEXTB-UHFFFAOYSA-N
XLogP3.85
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-chloro-4-[[(3R)-1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate
CID 94025825
1-[(4-bromophenyl)methyl]-N-(3-fluorophenyl)piperidine-3-carboxamide
CID 43922322
ethyl 3-[[1-(2-fluorobenzoyl)piperidine-3-carbonyl]amino]benzoate
CID 50804505
N-(3-bromophenyl)-1-[(4-bromophenyl)methyl]piperidine-3-carboxamide
CID 43919496
(3R)-N-(2-ethyl-6-methylphenyl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 93492077
ethyl 3-[[1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate
CID 43934749
(3R)-N-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 93490550
methyl 3-[[(3S)-1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]-2-methylbenzoate
CID 93492164
N-(3-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 43921645
N-[3-(cyclopropanecarbonylamino)phenyl]-1-[(3-fluorophenyl)methyl]piperidine-3-carboxamide
CID 47805198
1-benzyl-N-[3-(trifluoromethoxy)phenyl]piperidine-3-carboxamide
CID 60563034
(3R)-N-(3-chlorophenyl)-1-[(4-chlorophenyl)methyl]piperidine-3-carboxamide
CID 92851283

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 3-[[1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate (CID 46774412) is ethyl 3-[[1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)C2CCCN(Cc3ccc(F)cc3)C2)c1.
What is the InChIKey of ethyl 3-[[1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate?
The InChIKey is ZGWCRIWPJZEXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O3/c1-2-28-22(27)17-5-3-7-20(13-17)24-21(26)18-6-4-12-25(15-18)14-16-8-10-19(23)11-9-16/h3,5,7-11,13,18H,2,4,6,12,14-15H2,1H3,(H,24,26).
What are the key properties of ethyl 3-[[1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate?
ethyl 3-[[1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate has a molecular weight of 384.45 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 46774412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).