3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide

C20H25Cl2N5O3 — CID 121115916

IUPAC3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide
SMILESCOCCn1nc(C2CCCN(C(=O)Nc3ccc(Cl)c(Cl)c3)C2)n(C2CC2)c1=O
InChIInChI=1S/C20H25Cl2N5O3/c1-30-10-9-26-20(29)27(15-5-6-15)18(24-26)13-3-2-8-25(12-13)19(28)23-14-4-7-16(21)17(22)11-14/h4,7,11,13,15H,2-3,5-6,8-10,12H2,1H3,(H,23,28)
InChIKeyDTFYBJCUVSUGEL-UHFFFAOYSA-N
MW454.36 g/mol
LogP3.74
Rot. Bonds6

About 3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide

3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide (PubChem CID 121115916) has the molecular formula C20H25Cl2N5O3 and a molecular weight of 454.36 g/mol. Its IUPAC name is 3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide
PubChem CID121115916
Molecular FormulaC20H25Cl2N5O3
Molecular Weight454.36 g/mol
Exact Mass453.13
IUPAC Name3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide
SMILESCOCCn1nc(C2CCCN(C(=O)Nc3ccc(Cl)c(Cl)c3)C2)n(C2CC2)c1=O
InChIInChI=1S/C20H25Cl2N5O3/c1-30-10-9-26-20(29)27(15-5-6-15)18(24-26)13-3-2-8-25(12-13)19(28)23-14-4-7-16(21)17(22)11-14/h4,7,11,13,15H,2-3,5-6,8-10,12H2,1H3,(H,23,28)
InChIKeyDTFYBJCUVSUGEL-UHFFFAOYSA-N
XLogP3.74
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.36
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chlorophenyl)-3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 121115913
3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)piperidine-1-carboxamide
CID 121115919
N-(3,4-dichlorophenyl)-4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 121115307
3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]piperidine-1-carboxamide
CID 121115933
N-(1-adamantyl)-3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 121115952
5-[1-(5-chloro-2-nitrobenzoyl)piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121115762
4-cyclopropyl-2-(2-methoxyethyl)-5-(1-pentanoylpiperidin-3-yl)-1,2,4-triazol-3-one
CID 121115702
4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(quinoxaline-6-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 121115896
1-[3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione
CID 121115659
4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(4-methyl-3-nitrobenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 121115761
4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 121115652
4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(2-phenoxybenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 121115689

Frequently Asked Questions

What is the IUPAC name of 3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide?
The IUPAC name of 3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide (CID 121115916) is 3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide.
What is the SMILES notation for 3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide?
The canonical SMILES for 3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide is COCCn1nc(C2CCCN(C(=O)Nc3ccc(Cl)c(Cl)c3)C2)n(C2CC2)c1=O.
What is the InChIKey of 3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide?
The InChIKey is DTFYBJCUVSUGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2N5O3/c1-30-10-9-26-20(29)27(15-5-6-15)18(24-26)13-3-2-8-25(12-13)19(28)23-14-4-7-16(21)17(22)11-14/h4,7,11,13,15H,2-3,5-6,8-10,12H2,1H3,(H,23,28).
What are the key properties of 3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide?
3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide has a molecular weight of 454.36 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 121115916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).