methyl 1-[1-[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl]piperidin-4-yl]triazole-4-carboxylate

C18H21Cl2N5O3 — CID 97306464

IUPACmethyl 1-[1-[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl]piperidin-4-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(C2CCN([C@H](C)C(=O)Nc3cccc(Cl)c3Cl)CC2)nn1
InChIInChI=1S/C18H21Cl2N5O3/c1-11(17(26)21-14-5-3-4-13(19)16(14)20)24-8-6-12(7-9-24)25-10-15(22-23-25)18(27)28-2/h3-5,10-12H,6-9H2,1-2H3,(H,21,26)/t11-/m1/s1
InChIKeyMONDOJYYYADPFV-LLVKDONJSA-N
MW426.30 g/mol
LogP3.04
Rot. Bonds5

About methyl 1-[1-[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl]piperidin-4-yl]triazole-4-carboxylate

methyl 1-[1-[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl]piperidin-4-yl]triazole-4-carboxylate (PubChem CID 97306464) has the molecular formula C18H21Cl2N5O3 and a molecular weight of 426.30 g/mol. Its IUPAC name is methyl 1-[1-[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl]piperidin-4-yl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl]piperidin-4-yl]triazole-4-carboxylate
PubChem CID97306464
Molecular FormulaC18H21Cl2N5O3
Molecular Weight426.30 g/mol
Exact Mass425.10
IUPAC Namemethyl 1-[1-[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl]piperidin-4-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(C2CCN([C@H](C)C(=O)Nc3cccc(Cl)c3Cl)CC2)nn1
InChIInChI=1S/C18H21Cl2N5O3/c1-11(17(26)21-14-5-3-4-13(19)16(14)20)24-8-6-12(7-9-24)25-10-15(22-23-25)18(27)28-2/h3-5,10-12H,6-9H2,1-2H3,(H,21,26)/t11-/m1/s1
InChIKeyMONDOJYYYADPFV-LLVKDONJSA-N
XLogP3.04
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.30
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 1-[1-[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl]piperidin-4-yl]triazole-4-carboxylate with MolForge

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Related Compounds

N-(2,3-dichlorophenyl)-2-morpholin-4-ylpropanamide
CID 51167813
2-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(2,3-dichlorophenyl)propanamide
CID 120775712
N-(2-chlorophenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)propanamide
CID 51086745
N-(2,3-dichlorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 51168041
N-(2,3-dichlorophenyl)-2-(3-hydroxypiperidin-1-yl)propanamide
CID 47103111
1-[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 9443547
methyl 1-[1-[(1S)-1-(1-cyclopropyltetrazol-5-yl)ethyl]piperidin-4-yl]triazole-4-carboxylate
CID 124623849
4-[4-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]piperazin-1-yl]benzamide
CID 86969614
methyl 1-cyclohexyltriazole-4-carboxylate
CID 103689291
methyl 2-[(2S)-4-[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl]morpholin-2-yl]acetate
CID 98773575
(3S)-N-(cyclopropylmethyl)-1-[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl]piperidine-3-carboxamide
CID 94459780
2-[4-[cyano(phenyl)methyl]piperazin-1-yl]-N-(2,3-dichlorophenyl)propanamide
CID 112799391

Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl]piperidin-4-yl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[1-[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl]piperidin-4-yl]triazole-4-carboxylate (CID 97306464) is methyl 1-[1-[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl]piperidin-4-yl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[1-[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl]piperidin-4-yl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[1-[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl]piperidin-4-yl]triazole-4-carboxylate is COC(=O)c1cn(C2CCN([C@H](C)C(=O)Nc3cccc(Cl)c3Cl)CC2)nn1.
What is the InChIKey of methyl 1-[1-[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl]piperidin-4-yl]triazole-4-carboxylate?
The InChIKey is MONDOJYYYADPFV-LLVKDONJSA-N. The full InChI is InChI=1S/C18H21Cl2N5O3/c1-11(17(26)21-14-5-3-4-13(19)16(14)20)24-8-6-12(7-9-24)25-10-15(22-23-25)18(27)28-2/h3-5,10-12H,6-9H2,1-2H3,(H,21,26)/t11-/m1/s1.
What are the key properties of methyl 1-[1-[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl]piperidin-4-yl]triazole-4-carboxylate?
methyl 1-[1-[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl]piperidin-4-yl]triazole-4-carboxylate has a molecular weight of 426.30 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl]piperidin-4-yl]triazole-4-carboxylate is sourced from PubChem (CID 97306464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).