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

C25H26F3N3O2 — CID 59553774

IUPAC(2S)-2-[[(1S)-1-(6-methoxy-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
SMILESCNC(=O)[C@@H](N[C@@H](CCc1ccc(C(F)(F)F)cc1)c1cccc(OC)n1)c1ccccc1
InChIInChI=1S/C25H26F3N3O2/c1-29-24(32)23(18-7-4-3-5-8-18)31-21(20-9-6-10-22(30-20)33-2)16-13-17-11-14-19(15-12-17)25(26,27)28/h3-12,14-15,21,23,31H,13,16H2,1-2H3,(H,29,32)/t21-,23-/m0/s1
InChIKeyOSSPQRVVXMVPCE-GMAHTHKFSA-N
MW457.50 g/mol
LogP4.86
Rot. Bonds9

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

(2S)-2-[[(1S)-1-(6-methoxy-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide (PubChem CID 59553774) has the molecular formula C25H26F3N3O2 and a molecular weight of 457.50 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-(6-methoxy-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-(6-methoxy-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
PubChem CID59553774
Molecular FormulaC25H26F3N3O2
Molecular Weight457.50 g/mol
Exact Mass457.20
IUPAC Name(2S)-2-[[(1S)-1-(6-methoxy-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
SMILESCNC(=O)[C@@H](N[C@@H](CCc1ccc(C(F)(F)F)cc1)c1cccc(OC)n1)c1ccccc1
InChIInChI=1S/C25H26F3N3O2/c1-29-24(32)23(18-7-4-3-5-8-18)31-21(20-9-6-10-22(30-20)33-2)16-13-17-11-14-19(15-12-17)25(26,27)28/h3-12,14-15,21,23,31H,13,16H2,1-2H3,(H,29,32)/t21-,23-/m0/s1
InChIKeyOSSPQRVVXMVPCE-GMAHTHKFSA-N
XLogP4.86
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-(6-methoxy-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide?
The IUPAC name of (2S)-2-[[(1S)-1-(6-methoxy-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide (CID 59553774) is (2S)-2-[[(1S)-1-(6-methoxy-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[[(1S)-1-(6-methoxy-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide?
The canonical SMILES for (2S)-2-[[(1S)-1-(6-methoxy-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide is CNC(=O)[C@@H](N[C@@H](CCc1ccc(C(F)(F)F)cc1)c1cccc(OC)n1)c1ccccc1.
What is the InChIKey of (2S)-2-[[(1S)-1-(6-methoxy-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide?
The InChIKey is OSSPQRVVXMVPCE-GMAHTHKFSA-N. The full InChI is InChI=1S/C25H26F3N3O2/c1-29-24(32)23(18-7-4-3-5-8-18)31-21(20-9-6-10-22(30-20)33-2)16-13-17-11-14-19(15-12-17)25(26,27)28/h3-12,14-15,21,23,31H,13,16H2,1-2H3,(H,29,32)/t21-,23-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-(6-methoxy-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide?
(2S)-2-[[(1S)-1-(6-methoxy-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide has a molecular weight of 457.50 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-(6-methoxy-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide is sourced from PubChem (CID 59553774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).