propan-2-yl (3R)-3-(2-chlorophenyl)-3-[[(3R)-1-(4-fluorobenzoyl)piperidine-3-carbonyl]amino]propanoate

C25H28ClFN2O4 — CID 30207925

IUPACpropan-2-yl (3R)-3-(2-chlorophenyl)-3-[[(3R)-1-(4-fluorobenzoyl)piperidine-3-carbonyl]amino]propanoate
SMILESCC(C)OC(=O)C[C@@H](NC(=O)[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1)c1ccccc1Cl
InChIInChI=1S/C25H28ClFN2O4/c1-16(2)33-23(30)14-22(20-7-3-4-8-21(20)26)28-24(31)18-6-5-13-29(15-18)25(32)17-9-11-19(27)12-10-17/h3-4,7-12,16,18,22H,5-6,13-15H2,1-2H3,(H,28,31)/t18-,22-/m1/s1
InChIKeyHORUDUQEIPDDAK-XMSQKQJNSA-N
MW474.96 g/mol
LogP4.53
Rot. Bonds7

About propan-2-yl (3R)-3-(2-chlorophenyl)-3-[[(3R)-1-(4-fluorobenzoyl)piperidine-3-carbonyl]amino]propanoate

propan-2-yl (3R)-3-(2-chlorophenyl)-3-[[(3R)-1-(4-fluorobenzoyl)piperidine-3-carbonyl]amino]propanoate (PubChem CID 30207925) has the molecular formula C25H28ClFN2O4 and a molecular weight of 474.96 g/mol. Its IUPAC name is propan-2-yl (3R)-3-(2-chlorophenyl)-3-[[(3R)-1-(4-fluorobenzoyl)piperidine-3-carbonyl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (3R)-3-(2-chlorophenyl)-3-[[(3R)-1-(4-fluorobenzoyl)piperidine-3-carbonyl]amino]propanoate
PubChem CID30207925
Molecular FormulaC25H28ClFN2O4
Molecular Weight474.96 g/mol
Exact Mass474.17
IUPAC Namepropan-2-yl (3R)-3-(2-chlorophenyl)-3-[[(3R)-1-(4-fluorobenzoyl)piperidine-3-carbonyl]amino]propanoate
SMILESCC(C)OC(=O)C[C@@H](NC(=O)[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1)c1ccccc1Cl
InChIInChI=1S/C25H28ClFN2O4/c1-16(2)33-23(30)14-22(20-7-3-4-8-21(20)26)28-24(31)18-6-5-13-29(15-18)25(32)17-9-11-19(27)12-10-17/h3-4,7-12,16,18,22H,5-6,13-15H2,1-2H3,(H,28,31)/t18-,22-/m1/s1
InChIKeyHORUDUQEIPDDAK-XMSQKQJNSA-N
XLogP4.53
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.96
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze propan-2-yl (3R)-3-(2-chlorophenyl)-3-[[(3R)-1-(4-fluorobenzoyl)piperidine-3-carbonyl]amino]propanoate with MolForge

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Related Compounds

3-[[1-(4-fluorobenzoyl)piperidine-3-carbonyl]amino]butanoic acid
CID 119220587
(3S)-1-(4-fluorobenzoyl)-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide
CID 39724050
propan-2-yl 3-phenyl-3-[[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]amino]propanoate
CID 47043068
N-(2-chlorophenyl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 51272015
N-[1-(3-chlorophenyl)ethyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 18103394
methyl 2-[[1-(4-fluorobenzoyl)piperidine-3-carbonyl]amino]-4-methylpentanoate
CID 51276366
1-(4-fluorobenzoyl)-N-methylpiperidine-3-carboxamide
CID 47128312
1-(4-fluorobenzoyl)-N-[2-(methylamino)propyl]piperidine-3-carboxamide;hydrochloride
CID 120831343
[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate
CID 46660862
N-(2-ethyl-1-thiophen-2-ylbutyl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 55904545
N-[1-(2,4-difluorophenyl)ethyl]-1-(4-methylbenzoyl)piperidine-3-carboxamide
CID 55622815
N-[1-(3,4-difluorophenyl)ethyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 18103430

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3R)-3-(2-chlorophenyl)-3-[[(3R)-1-(4-fluorobenzoyl)piperidine-3-carbonyl]amino]propanoate?
The IUPAC name of propan-2-yl (3R)-3-(2-chlorophenyl)-3-[[(3R)-1-(4-fluorobenzoyl)piperidine-3-carbonyl]amino]propanoate (CID 30207925) is propan-2-yl (3R)-3-(2-chlorophenyl)-3-[[(3R)-1-(4-fluorobenzoyl)piperidine-3-carbonyl]amino]propanoate.
What is the SMILES notation for propan-2-yl (3R)-3-(2-chlorophenyl)-3-[[(3R)-1-(4-fluorobenzoyl)piperidine-3-carbonyl]amino]propanoate?
The canonical SMILES for propan-2-yl (3R)-3-(2-chlorophenyl)-3-[[(3R)-1-(4-fluorobenzoyl)piperidine-3-carbonyl]amino]propanoate is CC(C)OC(=O)C[C@@H](NC(=O)[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1)c1ccccc1Cl.
What is the InChIKey of propan-2-yl (3R)-3-(2-chlorophenyl)-3-[[(3R)-1-(4-fluorobenzoyl)piperidine-3-carbonyl]amino]propanoate?
The InChIKey is HORUDUQEIPDDAK-XMSQKQJNSA-N. The full InChI is InChI=1S/C25H28ClFN2O4/c1-16(2)33-23(30)14-22(20-7-3-4-8-21(20)26)28-24(31)18-6-5-13-29(15-18)25(32)17-9-11-19(27)12-10-17/h3-4,7-12,16,18,22H,5-6,13-15H2,1-2H3,(H,28,31)/t18-,22-/m1/s1.
What are the key properties of propan-2-yl (3R)-3-(2-chlorophenyl)-3-[[(3R)-1-(4-fluorobenzoyl)piperidine-3-carbonyl]amino]propanoate?
propan-2-yl (3R)-3-(2-chlorophenyl)-3-[[(3R)-1-(4-fluorobenzoyl)piperidine-3-carbonyl]amino]propanoate has a molecular weight of 474.96 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3R)-3-(2-chlorophenyl)-3-[[(3R)-1-(4-fluorobenzoyl)piperidine-3-carbonyl]amino]propanoate is sourced from PubChem (CID 30207925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).