1-(4-chlorobenzoyl)-N-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]piperidine-3-carboxamide

C21H24ClN7O2 — CID 86875579

IUPAC1-(4-chlorobenzoyl)-N-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]piperidine-3-carboxamide
SMILESCc1cc(NCCNC(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)n2ncnc2n1
InChIInChI=1S/C21H24ClN7O2/c1-14-11-18(29-21(27-14)25-13-26-29)23-8-9-24-19(30)16-3-2-10-28(12-16)20(31)15-4-6-17(22)7-5-15/h4-7,11,13,16,23H,2-3,8-10,12H2,1H3,(H,24,30)
InChIKeyNPXMDMZMIICXQL-UHFFFAOYSA-N
MW441.92 g/mol
LogP2.17
Rot. Bonds6

About 1-(4-chlorobenzoyl)-N-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]piperidine-3-carboxamide

1-(4-chlorobenzoyl)-N-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]piperidine-3-carboxamide (PubChem CID 86875579) has the molecular formula C21H24ClN7O2 and a molecular weight of 441.92 g/mol. Its IUPAC name is 1-(4-chlorobenzoyl)-N-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorobenzoyl)-N-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]piperidine-3-carboxamide
PubChem CID86875579
Molecular FormulaC21H24ClN7O2
Molecular Weight441.92 g/mol
Exact Mass441.17
IUPAC Name1-(4-chlorobenzoyl)-N-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]piperidine-3-carboxamide
SMILESCc1cc(NCCNC(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)n2ncnc2n1
InChIInChI=1S/C21H24ClN7O2/c1-14-11-18(29-21(27-14)25-13-26-29)23-8-9-24-19(30)16-3-2-10-28(12-16)20(31)15-4-6-17(22)7-5-15/h4-7,11,13,16,23H,2-3,8-10,12H2,1H3,(H,24,30)
InChIKeyNPXMDMZMIICXQL-UHFFFAOYSA-N
XLogP2.17
TPSA104.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(4-chlorobenzoyl)-N-(3-methylbutyl)piperidine-3-carboxamide
CID 26253365
1-(4-chlorobenzoyl)-N-ethylpiperidine-3-carboxamide
CID 47100006
N-(2-amino-2-methylpropyl)-1-(4-chlorobenzoyl)piperidine-3-carboxamide
CID 119627004
1-(4-chlorobenzoyl)-N-(2,4,6-trimethyl-3-pyridinyl)piperidine-3-carboxamide
CID 78838219
1-(4-chlorobenzoyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxamide
CID 48731280
(3R)-1-(4-chlorobenzoyl)-N-[(4-chlorophenyl)methyl]piperidine-3-carboxamide
CID 8713114
1-(4-chlorobenzoyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
CID 42906722
(3,4-difluorophenyl)-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
CID 118472541
1-(4-chlorobenzoyl)-N-(3,4-dimethylphenyl)piperidine-3-carboxamide
CID 4876797
N-(2-aminoethyl)-1-(3-chloro-4-methylbenzoyl)piperidine-3-carboxamide
CID 119480976
(3S)-1-[4-[(4-chlorobenzoyl)amino]benzoyl]-N-(3-methylbutyl)piperidine-3-carboxamide
CID 92728882
N-(2-aminoethyl)-1-(3-chloro-4-methylbenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119480975

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobenzoyl)-N-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]piperidine-3-carboxamide?
The IUPAC name of 1-(4-chlorobenzoyl)-N-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]piperidine-3-carboxamide (CID 86875579) is 1-(4-chlorobenzoyl)-N-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(4-chlorobenzoyl)-N-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]piperidine-3-carboxamide?
The canonical SMILES for 1-(4-chlorobenzoyl)-N-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]piperidine-3-carboxamide is Cc1cc(NCCNC(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)n2ncnc2n1.
What is the InChIKey of 1-(4-chlorobenzoyl)-N-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]piperidine-3-carboxamide?
The InChIKey is NPXMDMZMIICXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN7O2/c1-14-11-18(29-21(27-14)25-13-26-29)23-8-9-24-19(30)16-3-2-10-28(12-16)20(31)15-4-6-17(22)7-5-15/h4-7,11,13,16,23H,2-3,8-10,12H2,1H3,(H,24,30).
What are the key properties of 1-(4-chlorobenzoyl)-N-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]piperidine-3-carboxamide?
1-(4-chlorobenzoyl)-N-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]piperidine-3-carboxamide has a molecular weight of 441.92 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobenzoyl)-N-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 86875579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).