[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-chloro-6-fluorobenzoate

C21H22ClFN2O3 — CID 7781765

IUPAC[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-chloro-6-fluorobenzoate
SMILESC[C@H](OC(=O)c1c(F)cccc1Cl)C(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C21H22ClFN2O3/c1-14(28-21(27)19-17(22)6-5-7-18(19)23)20(26)24-15-8-10-16(11-9-15)25-12-3-2-4-13-25/h5-11,14H,2-4,12-13H2,1H3,(H,24,26)/t14-/m0/s1
InChIKeyGVNQOCMLUOLTNZ-AWEZNQCLSA-N
MW404.87 g/mol
LogP4.65
Rot. Bonds5

About [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-chloro-6-fluorobenzoate

[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-chloro-6-fluorobenzoate (PubChem CID 7781765) has the molecular formula C21H22ClFN2O3 and a molecular weight of 404.87 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-chloro-6-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-chloro-6-fluorobenzoate
PubChem CID7781765
Molecular FormulaC21H22ClFN2O3
Molecular Weight404.87 g/mol
Exact Mass404.13
IUPAC Name[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-chloro-6-fluorobenzoate
SMILESC[C@H](OC(=O)c1c(F)cccc1Cl)C(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C21H22ClFN2O3/c1-14(28-21(27)19-17(22)6-5-7-18(19)23)20(26)24-15-8-10-16(11-9-15)25-12-3-2-4-13-25/h5-11,14H,2-4,12-13H2,1H3,(H,24,26)/t14-/m0/s1
InChIKeyGVNQOCMLUOLTNZ-AWEZNQCLSA-N
XLogP4.65
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.87
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 2501072
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-fluorobenzoate
CID 7782049
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-chloro-6-fluorobenzoate
CID 7820581
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 3-fluorobenzoate
CID 8612340
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 7859050
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-acetamidobenzoate
CID 7949863
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 55318916
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017618
N-[4-(azepan-1-yl)phenyl]-2-(4-chlorophenoxy)propanamide
CID 18291163
(2R)-2-(2-chlorophenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 39126898
2-(4-chlorophenoxy)-N-(4-piperidin-1-ylphenyl)propanamide
CID 18268297
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-(difluoromethoxy)benzoate
CID 7149793

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-chloro-6-fluorobenzoate?
The IUPAC name of [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-chloro-6-fluorobenzoate (CID 7781765) is [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-chloro-6-fluorobenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-chloro-6-fluorobenzoate?
The canonical SMILES for [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-chloro-6-fluorobenzoate is C[C@H](OC(=O)c1c(F)cccc1Cl)C(=O)Nc1ccc(N2CCCCC2)cc1.
What is the InChIKey of [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-chloro-6-fluorobenzoate?
The InChIKey is GVNQOCMLUOLTNZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22ClFN2O3/c1-14(28-21(27)19-17(22)6-5-7-18(19)23)20(26)24-15-8-10-16(11-9-15)25-12-3-2-4-13-25/h5-11,14H,2-4,12-13H2,1H3,(H,24,26)/t14-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-chloro-6-fluorobenzoate?
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-chloro-6-fluorobenzoate has a molecular weight of 404.87 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-chloro-6-fluorobenzoate is sourced from PubChem (CID 7781765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).