[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-(difluoromethoxy)benzoate

C22H24F2N2O4 — CID 7149793

IUPAC[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-(difluoromethoxy)benzoate
SMILESC[C@@H](OC(=O)c1ccc(OC(F)F)cc1)C(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C22H24F2N2O4/c1-15(29-21(28)16-5-11-19(12-6-16)30-22(23)24)20(27)25-17-7-9-18(10-8-17)26-13-3-2-4-14-26/h5-12,15,22H,2-4,13-14H2,1H3,(H,25,27)/t15-/m1/s1
InChIKeyHLDQDJXQWBMAPT-OAHLLOKOSA-N
MW418.44 g/mol
LogP4.46
Rot. Bonds7

About [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-(difluoromethoxy)benzoate

[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-(difluoromethoxy)benzoate (PubChem CID 7149793) has the molecular formula C22H24F2N2O4 and a molecular weight of 418.44 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-(difluoromethoxy)benzoate
PubChem CID7149793
Molecular FormulaC22H24F2N2O4
Molecular Weight418.44 g/mol
Exact Mass418.17
IUPAC Name[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-(difluoromethoxy)benzoate
SMILESC[C@@H](OC(=O)c1ccc(OC(F)F)cc1)C(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C22H24F2N2O4/c1-15(29-21(28)16-5-11-19(12-6-16)30-22(23)24)20(27)25-17-7-9-18(10-8-17)26-13-3-2-4-14-26/h5-12,15,22H,2-4,13-14H2,1H3,(H,25,27)/t15-/m1/s1
InChIKeyHLDQDJXQWBMAPT-OAHLLOKOSA-N
XLogP4.46
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-acetamidobenzoate
CID 7949863
4-(difluoromethoxy)-N-(4-piperidin-1-ylphenyl)benzamide
CID 3928894
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 3,5-dimethoxybenzoate
CID 8528312
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 3-fluorobenzoate
CID 8612340
(2R)-2-(4-fluorophenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 8002204
[(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
2-(4-chlorophenoxy)-N-(4-piperidin-1-ylphenyl)propanamide
CID 18268297
2-(4-methylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 133166686
2-(4-bromophenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 133166744
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-fluorobenzoate
CID 7782049
[1-oxo-1-(4-pyrrolidin-1-ylanilino)propan-2-yl] 6-methoxypyridine-3-carboxylate
CID 71899204

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-(difluoromethoxy)benzoate?
The IUPAC name of [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-(difluoromethoxy)benzoate (CID 7149793) is [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-(difluoromethoxy)benzoate.
What is the SMILES notation for [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-(difluoromethoxy)benzoate?
The canonical SMILES for [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-(difluoromethoxy)benzoate is C[C@@H](OC(=O)c1ccc(OC(F)F)cc1)C(=O)Nc1ccc(N2CCCCC2)cc1.
What is the InChIKey of [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-(difluoromethoxy)benzoate?
The InChIKey is HLDQDJXQWBMAPT-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H24F2N2O4/c1-15(29-21(28)16-5-11-19(12-6-16)30-22(23)24)20(27)25-17-7-9-18(10-8-17)26-13-3-2-4-14-26/h5-12,15,22H,2-4,13-14H2,1H3,(H,25,27)/t15-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-(difluoromethoxy)benzoate?
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-(difluoromethoxy)benzoate has a molecular weight of 418.44 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-(difluoromethoxy)benzoate is sourced from PubChem (CID 7149793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).