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

C23H22ClF3N4O — CID 59553764

IUPAC(2R)-2-[[(1S)-1-(6-chloro-2-pyridinyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide
SMILESCNC(=O)[C@H](N[C@@H](CCc1ccc(C(F)(F)F)nc1)c1cccc(Cl)n1)c1ccccc1
InChIInChI=1S/C23H22ClF3N4O/c1-28-22(32)21(16-6-3-2-4-7-16)31-18(17-8-5-9-20(24)30-17)12-10-15-11-13-19(29-14-15)23(25,26)27/h2-9,11,13-14,18,21,31H,10,12H2,1H3,(H,28,32)/t18-,21+/m0/s1
InChIKeyHIKGWPZECIAYTP-GHTZIAJQSA-N
MW462.90 g/mol
LogP4.90
Rot. Bonds8

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

(2R)-2-[[(1S)-1-(6-chloro-2-pyridinyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide (PubChem CID 59553764) has the molecular formula C23H22ClF3N4O and a molecular weight of 462.90 g/mol. Its IUPAC name is (2R)-2-[[(1S)-1-(6-chloro-2-pyridinyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-[[(1S)-1-(6-chloro-2-pyridinyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide
PubChem CID59553764
Molecular FormulaC23H22ClF3N4O
Molecular Weight462.90 g/mol
Exact Mass462.14
IUPAC Name(2R)-2-[[(1S)-1-(6-chloro-2-pyridinyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide
SMILESCNC(=O)[C@H](N[C@@H](CCc1ccc(C(F)(F)F)nc1)c1cccc(Cl)n1)c1ccccc1
InChIInChI=1S/C23H22ClF3N4O/c1-28-22(32)21(16-6-3-2-4-7-16)31-18(17-8-5-9-20(24)30-17)12-10-15-11-13-19(29-14-15)23(25,26)27/h2-9,11,13-14,18,21,31H,10,12H2,1H3,(H,28,32)/t18-,21+/m0/s1
InChIKeyHIKGWPZECIAYTP-GHTZIAJQSA-N
XLogP4.90
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.90
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(1S)-1-(6-chloro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 87566254
(2R)-N-methyl-2-[[1-(3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-phenylacetamide
CID 162555657
(2S)-2-[[(1S)-1-(4-chloro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 25097635
(2R)-N-methyl-2-phenyl-2-[[(1R)-1-[3-(trifluoromethoxy)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]acetamide
CID 59553522
N-methyl-2-phenyl-2-[[(1R)-1-[3-(trifluoromethoxy)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]acetamide
CID 87566527
(2S)-N-methyl-2-phenyl-2-[[(1R)-1-[3-(trifluoromethoxy)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]acetamide
CID 87566305
(2S)-2-[[(1S)-3-(4-methoxyphenyl)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 59553610
(2S)-2-[[(1R)-1-(3,4-dimethylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 25097908
2-[[(1R)-1-(3,4-dimethylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 68766346
(2S)-2-[[(1S)-1-(3,4-dimethylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 68766345
(2R)-2-[[(1S)-1-(3,4-dimethylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]butyl]amino]-N-methyl-2-phenylacetamide
CID 163493716
2-(4-chlorophenyl)-2-[[(1R)-1-(4-fluoro-3-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide
CID 68769486

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1S)-1-(6-chloro-2-pyridinyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide?
The IUPAC name of (2R)-2-[[(1S)-1-(6-chloro-2-pyridinyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide (CID 59553764) is (2R)-2-[[(1S)-1-(6-chloro-2-pyridinyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide.
What is the SMILES notation for (2R)-2-[[(1S)-1-(6-chloro-2-pyridinyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide?
The canonical SMILES for (2R)-2-[[(1S)-1-(6-chloro-2-pyridinyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide is CNC(=O)[C@H](N[C@@H](CCc1ccc(C(F)(F)F)nc1)c1cccc(Cl)n1)c1ccccc1.
What is the InChIKey of (2R)-2-[[(1S)-1-(6-chloro-2-pyridinyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide?
The InChIKey is HIKGWPZECIAYTP-GHTZIAJQSA-N. The full InChI is InChI=1S/C23H22ClF3N4O/c1-28-22(32)21(16-6-3-2-4-7-16)31-18(17-8-5-9-20(24)30-17)12-10-15-11-13-19(29-14-15)23(25,26)27/h2-9,11,13-14,18,21,31H,10,12H2,1H3,(H,28,32)/t18-,21+/m0/s1.
What are the key properties of (2R)-2-[[(1S)-1-(6-chloro-2-pyridinyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide?
(2R)-2-[[(1S)-1-(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 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1S)-1-(6-chloro-2-pyridinyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide is sourced from PubChem (CID 59553764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).