2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(3-phenylmethoxypropyl)acetamide

C18H18ClF3N2O3 — CID 24682595

IUPAC2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(3-phenylmethoxypropyl)acetamide
SMILESO=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)NCCCOCc1ccccc1
InChIInChI=1S/C18H18ClF3N2O3/c19-15-9-14(18(20,21)22)10-24(17(15)26)11-16(25)23-7-4-8-27-12-13-5-2-1-3-6-13/h1-3,5-6,9-10H,4,7-8,11-12H2,(H,23,25)
InChIKeyBAVQCGBKLPFYQS-UHFFFAOYSA-N
MW402.80 g/mol
LogP3.24
Rot. Bonds8

About 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(3-phenylmethoxypropyl)acetamide

2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(3-phenylmethoxypropyl)acetamide (PubChem CID 24682595) has the molecular formula C18H18ClF3N2O3 and a molecular weight of 402.80 g/mol. Its IUPAC name is 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(3-phenylmethoxypropyl)acetamide.

Molecular Properties

Compound Name2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(3-phenylmethoxypropyl)acetamide
PubChem CID24682595
Molecular FormulaC18H18ClF3N2O3
Molecular Weight402.80 g/mol
Exact Mass402.10
IUPAC Name2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(3-phenylmethoxypropyl)acetamide
SMILESO=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)NCCCOCc1ccccc1
InChIInChI=1S/C18H18ClF3N2O3/c19-15-9-14(18(20,21)22)10-24(17(15)26)11-16(25)23-7-4-8-27-12-13-5-2-1-3-6-13/h1-3,5-6,9-10H,4,7-8,11-12H2,(H,23,25)
InChIKeyBAVQCGBKLPFYQS-UHFFFAOYSA-N
XLogP3.24
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.80
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(3-phenylmethoxypropyl)acetamide?
The IUPAC name of 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(3-phenylmethoxypropyl)acetamide (CID 24682595) is 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(3-phenylmethoxypropyl)acetamide.
What is the SMILES notation for 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(3-phenylmethoxypropyl)acetamide?
The canonical SMILES for 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(3-phenylmethoxypropyl)acetamide is O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)NCCCOCc1ccccc1.
What is the InChIKey of 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(3-phenylmethoxypropyl)acetamide?
The InChIKey is BAVQCGBKLPFYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N2O3/c19-15-9-14(18(20,21)22)10-24(17(15)26)11-16(25)23-7-4-8-27-12-13-5-2-1-3-6-13/h1-3,5-6,9-10H,4,7-8,11-12H2,(H,23,25).
What are the key properties of 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(3-phenylmethoxypropyl)acetamide?
2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(3-phenylmethoxypropyl)acetamide has a molecular weight of 402.80 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(3-phenylmethoxypropyl)acetamide is sourced from PubChem (CID 24682595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).