1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2,2,2-trifluoro-1-phenylethyl)piperidine-4-carboxamide

C20H18ClF6N3O — CID 55794869

IUPAC1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2,2,2-trifluoro-1-phenylethyl)piperidine-4-carboxamide
SMILESO=C(NC(c1ccccc1)C(F)(F)F)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C20H18ClF6N3O/c21-15-10-14(19(22,23)24)11-28-17(15)30-8-6-13(7-9-30)18(31)29-16(20(25,26)27)12-4-2-1-3-5-12/h1-5,10-11,13,16H,6-9H2,(H,29,31)
InChIKeyFYMKKZQKNBHZMT-UHFFFAOYSA-N
MW465.83 g/mol
LogP5.39
Rot. Bonds4

About 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2,2,2-trifluoro-1-phenylethyl)piperidine-4-carboxamide

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2,2,2-trifluoro-1-phenylethyl)piperidine-4-carboxamide (PubChem CID 55794869) has the molecular formula C20H18ClF6N3O and a molecular weight of 465.83 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2,2,2-trifluoro-1-phenylethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2,2,2-trifluoro-1-phenylethyl)piperidine-4-carboxamide
PubChem CID55794869
Molecular FormulaC20H18ClF6N3O
Molecular Weight465.83 g/mol
Exact Mass465.10
IUPAC Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2,2,2-trifluoro-1-phenylethyl)piperidine-4-carboxamide
SMILESO=C(NC(c1ccccc1)C(F)(F)F)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C20H18ClF6N3O/c21-15-10-14(19(22,23)24)11-28-17(15)30-8-6-13(7-9-30)18(31)29-16(20(25,26)27)12-4-2-1-3-5-12/h1-5,10-11,13,16H,6-9H2,(H,29,31)
InChIKeyFYMKKZQKNBHZMT-UHFFFAOYSA-N
XLogP5.39
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.83
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2,2,2-trifluoro-1-phenylethyl)piperidine-4-carboxamide?
The IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2,2,2-trifluoro-1-phenylethyl)piperidine-4-carboxamide (CID 55794869) is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2,2,2-trifluoro-1-phenylethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2,2,2-trifluoro-1-phenylethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2,2,2-trifluoro-1-phenylethyl)piperidine-4-carboxamide is O=C(NC(c1ccccc1)C(F)(F)F)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2,2,2-trifluoro-1-phenylethyl)piperidine-4-carboxamide?
The InChIKey is FYMKKZQKNBHZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF6N3O/c21-15-10-14(19(22,23)24)11-28-17(15)30-8-6-13(7-9-30)18(31)29-16(20(25,26)27)12-4-2-1-3-5-12/h1-5,10-11,13,16H,6-9H2,(H,29,31).
What are the key properties of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2,2,2-trifluoro-1-phenylethyl)piperidine-4-carboxamide?
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2,2,2-trifluoro-1-phenylethyl)piperidine-4-carboxamide has a molecular weight of 465.83 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2,2,2-trifluoro-1-phenylethyl)piperidine-4-carboxamide is sourced from PubChem (CID 55794869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).