1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-(3-ethynylanilino)-2-oxoethyl]piperidine-4-carboxamide

C22H20ClF3N4O2 — CID 55949151

IUPAC1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-(3-ethynylanilino)-2-oxoethyl]piperidine-4-carboxamide
SMILESC#Cc1cccc(NC(=O)CNC(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1
InChIInChI=1S/C22H20ClF3N4O2/c1-2-14-4-3-5-17(10-14)29-19(31)13-28-21(32)15-6-8-30(9-7-15)20-18(23)11-16(12-27-20)22(24,25)26/h1,3-5,10-12,15H,6-9,13H2,(H,28,32)(H,29,31)
InChIKeyHVUWVCUCRMPBHN-UHFFFAOYSA-N
MW464.88 g/mol
LogP3.71
Rot. Bonds5

About 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-(3-ethynylanilino)-2-oxoethyl]piperidine-4-carboxamide

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-(3-ethynylanilino)-2-oxoethyl]piperidine-4-carboxamide (PubChem CID 55949151) has the molecular formula C22H20ClF3N4O2 and a molecular weight of 464.88 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-(3-ethynylanilino)-2-oxoethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-(3-ethynylanilino)-2-oxoethyl]piperidine-4-carboxamide
PubChem CID55949151
Molecular FormulaC22H20ClF3N4O2
Molecular Weight464.88 g/mol
Exact Mass464.12
IUPAC Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-(3-ethynylanilino)-2-oxoethyl]piperidine-4-carboxamide
SMILESC#Cc1cccc(NC(=O)CNC(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1
InChIInChI=1S/C22H20ClF3N4O2/c1-2-14-4-3-5-17(10-14)29-19(31)13-28-21(32)15-6-8-30(9-7-15)20-18(23)11-16(12-27-20)22(24,25)26/h1,3-5,10-12,15H,6-9,13H2,(H,28,32)(H,29,31)
InChIKeyHVUWVCUCRMPBHN-UHFFFAOYSA-N
XLogP3.71
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.88
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
CID 9041027
benzyl 2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]acetate
CID 26262954
N-(3-chloro-2-fluorophenyl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
CID 26309310
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-hydroxy-2-phenylethyl)piperidine-4-carboxamide
CID 55376305
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-[(2-hydroxybenzoyl)amino]ethyl]piperidine-4-carboxamide
CID 60571839
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-[(2-fluorobenzoyl)amino]ethyl]piperidine-4-carboxamide
CID 55974429
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-(furan-2-yl)-2-hydroxyethyl]piperidine-4-carboxamide
CID 78868947
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-(2,4,6-trimethylphenyl)ethyl]piperidine-4-carboxamide
CID 55877040
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[[3-(ethylcarbamoyl)phenyl]methyl]piperidine-4-carboxamide
CID 55724053
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2,2,2-trifluoro-1-phenylethyl)piperidine-4-carboxamide
CID 55794869
2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid
CID 120515805
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-cyanophenyl)sulfonylpiperidine-4-carboxamide
CID 112839154

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-(3-ethynylanilino)-2-oxoethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-(3-ethynylanilino)-2-oxoethyl]piperidine-4-carboxamide (CID 55949151) is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-(3-ethynylanilino)-2-oxoethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-(3-ethynylanilino)-2-oxoethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-(3-ethynylanilino)-2-oxoethyl]piperidine-4-carboxamide is C#Cc1cccc(NC(=O)CNC(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1.
What is the InChIKey of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-(3-ethynylanilino)-2-oxoethyl]piperidine-4-carboxamide?
The InChIKey is HVUWVCUCRMPBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O2/c1-2-14-4-3-5-17(10-14)29-19(31)13-28-21(32)15-6-8-30(9-7-15)20-18(23)11-16(12-27-20)22(24,25)26/h1,3-5,10-12,15H,6-9,13H2,(H,28,32)(H,29,31).
What are the key properties of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-(3-ethynylanilino)-2-oxoethyl]piperidine-4-carboxamide?
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-(3-ethynylanilino)-2-oxoethyl]piperidine-4-carboxamide has a molecular weight of 464.88 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-(3-ethynylanilino)-2-oxoethyl]piperidine-4-carboxamide is sourced from PubChem (CID 55949151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).