2-[[(1S)-1-(6-chloro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide

C24H23ClF3N3O — CID 87566254

IUPAC2-[[(1S)-1-(6-chloro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
SMILESCNC(=O)C(N[C@@H](CCc1ccc(C(F)(F)F)cc1)c1cccc(Cl)n1)c1ccccc1
InChIInChI=1S/C24H23ClF3N3O/c1-29-23(32)22(17-6-3-2-4-7-17)31-20(19-8-5-9-21(25)30-19)15-12-16-10-13-18(14-11-16)24(26,27)28/h2-11,13-14,20,22,31H,12,15H2,1H3,(H,29,32)/t20-,22?/m0/s1
InChIKeyKUOWMPURVHMVDB-AIBWNMTMSA-N
MW461.92 g/mol
LogP5.50
Rot. Bonds8

About 2-[[(1S)-1-(6-chloro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide

2-[[(1S)-1-(6-chloro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide (PubChem CID 87566254) has the molecular formula C24H23ClF3N3O and a molecular weight of 461.92 g/mol. Its IUPAC name is 2-[[(1S)-1-(6-chloro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide.

Molecular Properties

Compound Name2-[[(1S)-1-(6-chloro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
PubChem CID87566254
Molecular FormulaC24H23ClF3N3O
Molecular Weight461.92 g/mol
Exact Mass461.15
IUPAC Name2-[[(1S)-1-(6-chloro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
SMILESCNC(=O)C(N[C@@H](CCc1ccc(C(F)(F)F)cc1)c1cccc(Cl)n1)c1ccccc1
InChIInChI=1S/C24H23ClF3N3O/c1-29-23(32)22(17-6-3-2-4-7-17)31-20(19-8-5-9-21(25)30-19)15-12-16-10-13-18(14-11-16)24(26,27)28/h2-11,13-14,20,22,31H,12,15H2,1H3,(H,29,32)/t20-,22?/m0/s1
InChIKeyKUOWMPURVHMVDB-AIBWNMTMSA-N
XLogP5.50
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.92
LogP ≤ 55.50
H-Bond Donors ≤ 52
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 2-[[(1S)-1-(6-chloro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide?
The IUPAC name of 2-[[(1S)-1-(6-chloro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide (CID 87566254) is 2-[[(1S)-1-(6-chloro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide.
What is the SMILES notation for 2-[[(1S)-1-(6-chloro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide?
The canonical SMILES for 2-[[(1S)-1-(6-chloro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide is CNC(=O)C(N[C@@H](CCc1ccc(C(F)(F)F)cc1)c1cccc(Cl)n1)c1ccccc1.
What is the InChIKey of 2-[[(1S)-1-(6-chloro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide?
The InChIKey is KUOWMPURVHMVDB-AIBWNMTMSA-N. The full InChI is InChI=1S/C24H23ClF3N3O/c1-29-23(32)22(17-6-3-2-4-7-17)31-20(19-8-5-9-21(25)30-19)15-12-16-10-13-18(14-11-16)24(26,27)28/h2-11,13-14,20,22,31H,12,15H2,1H3,(H,29,32)/t20-,22?/m0/s1.
What are the key properties of 2-[[(1S)-1-(6-chloro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide?
2-[[(1S)-1-(6-chloro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide has a molecular weight of 461.92 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(6-chloro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide is sourced from PubChem (CID 87566254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).