2-[(6-chloro-2-pyridinyl)-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide

C23H22ClF3N4O — CID 87668109

IUPAC2-[(6-chloro-2-pyridinyl)-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide
SMILESCNC(=O)C(c1ccccc1)N(CCCc1ccc(C(F)(F)F)nc1)c1cccc(Cl)n1
InChIInChI=1S/C23H22ClF3N4O/c1-28-22(32)21(17-8-3-2-4-9-17)31(20-11-5-10-19(24)30-20)14-6-7-16-12-13-18(29-15-16)23(25,26)27/h2-5,8-13,15,21H,6-7,14H2,1H3,(H,28,32)
InChIKeyXXVRNGVHFRTHFH-UHFFFAOYSA-N
MW462.90 g/mol
LogP5.08
Rot. Bonds8

About 2-[(6-chloro-2-pyridinyl)-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide

2-[(6-chloro-2-pyridinyl)-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide (PubChem CID 87668109) has the molecular formula C23H22ClF3N4O and a molecular weight of 462.90 g/mol. Its IUPAC name is 2-[(6-chloro-2-pyridinyl)-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide.

Molecular Properties

Compound Name2-[(6-chloro-2-pyridinyl)-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide
PubChem CID87668109
Molecular FormulaC23H22ClF3N4O
Molecular Weight462.90 g/mol
Exact Mass462.14
IUPAC Name2-[(6-chloro-2-pyridinyl)-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide
SMILESCNC(=O)C(c1ccccc1)N(CCCc1ccc(C(F)(F)F)nc1)c1cccc(Cl)n1
InChIInChI=1S/C23H22ClF3N4O/c1-28-22(32)21(17-8-3-2-4-9-17)31(20-11-5-10-19(24)30-20)14-6-7-16-12-13-18(29-15-16)23(25,26)27/h2-5,8-13,15,21H,6-7,14H2,1H3,(H,28,32)
InChIKeyXXVRNGVHFRTHFH-UHFFFAOYSA-N
XLogP5.08
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.90
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[(6-chloro-2-pyridinyl)-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide?
The IUPAC name of 2-[(6-chloro-2-pyridinyl)-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide (CID 87668109) is 2-[(6-chloro-2-pyridinyl)-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide.
What is the SMILES notation for 2-[(6-chloro-2-pyridinyl)-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide?
The canonical SMILES for 2-[(6-chloro-2-pyridinyl)-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide is CNC(=O)C(c1ccccc1)N(CCCc1ccc(C(F)(F)F)nc1)c1cccc(Cl)n1.
What is the InChIKey of 2-[(6-chloro-2-pyridinyl)-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide?
The InChIKey is XXVRNGVHFRTHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N4O/c1-28-22(32)21(17-8-3-2-4-9-17)31(20-11-5-10-19(24)30-20)14-6-7-16-12-13-18(29-15-16)23(25,26)27/h2-5,8-13,15,21H,6-7,14H2,1H3,(H,28,32).
What are the key properties of 2-[(6-chloro-2-pyridinyl)-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide?
2-[(6-chloro-2-pyridinyl)-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide has a molecular weight of 462.90 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-2-pyridinyl)-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide is sourced from PubChem (CID 87668109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).