N-[2-[2-chloro-4-(2-fluoro-4-pyridinyl)phenyl]-2-fluoroethyl]-2-(trifluoromethyl)pyridine-3-carboxamide

C20H13ClF5N3O — CID 126586987

IUPACN-[2-[2-chloro-4-(2-fluoro-4-pyridinyl)phenyl]-2-fluoroethyl]-2-(trifluoromethyl)pyridine-3-carboxamide
SMILESO=C(NCC(F)c1ccc(-c2ccnc(F)c2)cc1Cl)c1cccnc1C(F)(F)F
InChIInChI=1S/C20H13ClF5N3O/c21-15-8-11(12-5-7-27-17(23)9-12)3-4-13(15)16(22)10-29-19(30)14-2-1-6-28-18(14)20(24,25)26/h1-9,16H,10H2,(H,29,30)
InChIKeyHBCFCSZIPNLLHR-UHFFFAOYSA-N
MW441.79 g/mol
LogP5.40
Rot. Bonds5

About N-[2-[2-chloro-4-(2-fluoro-4-pyridinyl)phenyl]-2-fluoroethyl]-2-(trifluoromethyl)pyridine-3-carboxamide

N-[2-[2-chloro-4-(2-fluoro-4-pyridinyl)phenyl]-2-fluoroethyl]-2-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 126586987) has the molecular formula C20H13ClF5N3O and a molecular weight of 441.79 g/mol. Its IUPAC name is N-[2-[2-chloro-4-(2-fluoro-4-pyridinyl)phenyl]-2-fluoroethyl]-2-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[2-chloro-4-(2-fluoro-4-pyridinyl)phenyl]-2-fluoroethyl]-2-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID126586987
Molecular FormulaC20H13ClF5N3O
Molecular Weight441.79 g/mol
Exact Mass441.07
IUPAC NameN-[2-[2-chloro-4-(2-fluoro-4-pyridinyl)phenyl]-2-fluoroethyl]-2-(trifluoromethyl)pyridine-3-carboxamide
SMILESO=C(NCC(F)c1ccc(-c2ccnc(F)c2)cc1Cl)c1cccnc1C(F)(F)F
InChIInChI=1S/C20H13ClF5N3O/c21-15-8-11(12-5-7-27-17(23)9-12)3-4-13(15)16(22)10-29-19(30)14-2-1-6-28-18(14)20(24,25)26/h1-9,16H,10H2,(H,29,30)
InChIKeyHBCFCSZIPNLLHR-UHFFFAOYSA-N
XLogP5.40
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.79
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-chloro-4-(2-fluoro-4-pyridinyl)phenyl]-2-fluoroethyl]-2-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[2-[2-chloro-4-(2-fluoro-4-pyridinyl)phenyl]-2-fluoroethyl]-2-(trifluoromethyl)pyridine-3-carboxamide (CID 126586987) is N-[2-[2-chloro-4-(2-fluoro-4-pyridinyl)phenyl]-2-fluoroethyl]-2-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[2-chloro-4-(2-fluoro-4-pyridinyl)phenyl]-2-fluoroethyl]-2-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[2-[2-chloro-4-(2-fluoro-4-pyridinyl)phenyl]-2-fluoroethyl]-2-(trifluoromethyl)pyridine-3-carboxamide is O=C(NCC(F)c1ccc(-c2ccnc(F)c2)cc1Cl)c1cccnc1C(F)(F)F.
What is the InChIKey of N-[2-[2-chloro-4-(2-fluoro-4-pyridinyl)phenyl]-2-fluoroethyl]-2-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is HBCFCSZIPNLLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF5N3O/c21-15-8-11(12-5-7-27-17(23)9-12)3-4-13(15)16(22)10-29-19(30)14-2-1-6-28-18(14)20(24,25)26/h1-9,16H,10H2,(H,29,30).
What are the key properties of N-[2-[2-chloro-4-(2-fluoro-4-pyridinyl)phenyl]-2-fluoroethyl]-2-(trifluoromethyl)pyridine-3-carboxamide?
N-[2-[2-chloro-4-(2-fluoro-4-pyridinyl)phenyl]-2-fluoroethyl]-2-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 441.79 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-chloro-4-(2-fluoro-4-pyridinyl)phenyl]-2-fluoroethyl]-2-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 126586987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).