1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-[(2-fluorobenzoyl)amino]ethyl]piperidine-4-carboxamide

C21H21ClF4N4O2 — CID 55974429

IUPAC1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-[(2-fluorobenzoyl)amino]ethyl]piperidine-4-carboxamide
SMILESO=C(NCCNC(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccccc1F
InChIInChI=1S/C21H21ClF4N4O2/c22-16-11-14(21(24,25)26)12-29-18(16)30-9-5-13(6-10-30)19(31)27-7-8-28-20(32)15-3-1-2-4-17(15)23/h1-4,11-13H,5-10H2,(H,27,31)(H,28,32)
InChIKeyTZPOIWSWOKVLHJ-UHFFFAOYSA-N
MW472.87 g/mol
LogP3.66
Rot. Bonds6

About 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-[(2-fluorobenzoyl)amino]ethyl]piperidine-4-carboxamide

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-[(2-fluorobenzoyl)amino]ethyl]piperidine-4-carboxamide (PubChem CID 55974429) has the molecular formula C21H21ClF4N4O2 and a molecular weight of 472.87 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-[(2-fluorobenzoyl)amino]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-[(2-fluorobenzoyl)amino]ethyl]piperidine-4-carboxamide
PubChem CID55974429
Molecular FormulaC21H21ClF4N4O2
Molecular Weight472.87 g/mol
Exact Mass472.13
IUPAC Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-[(2-fluorobenzoyl)amino]ethyl]piperidine-4-carboxamide
SMILESO=C(NCCNC(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccccc1F
InChIInChI=1S/C21H21ClF4N4O2/c22-16-11-14(21(24,25)26)12-29-18(16)30-9-5-13(6-10-30)19(31)27-7-8-28-20(32)15-3-1-2-4-17(15)23/h1-4,11-13H,5-10H2,(H,27,31)(H,28,32)
InChIKeyTZPOIWSWOKVLHJ-UHFFFAOYSA-N
XLogP3.66
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.87
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-[(2-hydroxybenzoyl)amino]ethyl]piperidine-4-carboxamide
CID 60571839
N-benzyl-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
CID 9041027
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-hydroxy-2-phenylethyl)piperidine-4-carboxamide
CID 55376305
benzyl 2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]acetate
CID 26262954
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-(2,4,6-trimethylphenyl)ethyl]piperidine-4-carboxamide
CID 55877040
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-(furan-2-yl)-2-hydroxyethyl]piperidine-4-carboxamide
CID 78868947
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 17421136
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
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]piperidine-4-carboxamide
CID 17479017
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(1R)-2-(dimethylamino)-1-phenylethyl]piperidine-4-carboxamide
CID 30261332

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-[(2-fluorobenzoyl)amino]ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-[(2-fluorobenzoyl)amino]ethyl]piperidine-4-carboxamide (CID 55974429) is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-[(2-fluorobenzoyl)amino]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-[(2-fluorobenzoyl)amino]ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-[(2-fluorobenzoyl)amino]ethyl]piperidine-4-carboxamide is O=C(NCCNC(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccccc1F.
What is the InChIKey of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-[(2-fluorobenzoyl)amino]ethyl]piperidine-4-carboxamide?
The InChIKey is TZPOIWSWOKVLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF4N4O2/c22-16-11-14(21(24,25)26)12-29-18(16)30-9-5-13(6-10-30)19(31)27-7-8-28-20(32)15-3-1-2-4-17(15)23/h1-4,11-13H,5-10H2,(H,27,31)(H,28,32).
What are the key properties of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-[(2-fluorobenzoyl)amino]ethyl]piperidine-4-carboxamide?
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-[(2-fluorobenzoyl)amino]ethyl]piperidine-4-carboxamide has a molecular weight of 472.87 g/mol, XLogP of 3.66, 6 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-[(2-fluorobenzoyl)amino]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 55974429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).