(2R)-2-[[(3S)-3-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide

C25H25F4N3O — CID 69043403

IUPAC(2R)-2-[[(3S)-3-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide
SMILESCNC(=O)[C@H](NCC[C@H](c1ccc(C(F)(F)F)nc1)c1ccc(F)c(C)c1)c1ccccc1
InChIInChI=1S/C25H25F4N3O/c1-16-14-18(8-10-21(16)26)20(19-9-11-22(32-15-19)25(27,28)29)12-13-31-23(24(33)30-2)17-6-4-3-5-7-17/h3-11,14-15,20,23,31H,12-13H2,1-2H3,(H,30,33)/t20-,23+/m0/s1
InChIKeyRAGIBHAANUWOQD-NZQKXSOJSA-N
MW459.49 g/mol
LogP5.15
Rot. Bonds8

About (2R)-2-[[(3S)-3-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide

(2R)-2-[[(3S)-3-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide (PubChem CID 69043403) has the molecular formula C25H25F4N3O and a molecular weight of 459.49 g/mol. Its IUPAC name is (2R)-2-[[(3S)-3-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-[[(3S)-3-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide
PubChem CID69043403
Molecular FormulaC25H25F4N3O
Molecular Weight459.49 g/mol
Exact Mass459.19
IUPAC Name(2R)-2-[[(3S)-3-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide
SMILESCNC(=O)[C@H](NCC[C@H](c1ccc(C(F)(F)F)nc1)c1ccc(F)c(C)c1)c1ccccc1
InChIInChI=1S/C25H25F4N3O/c1-16-14-18(8-10-21(16)26)20(19-9-11-22(32-15-19)25(27,28)29)12-13-31-23(24(33)30-2)17-6-4-3-5-7-17/h3-11,14-15,20,23,31H,12-13H2,1-2H3,(H,30,33)/t20-,23+/m0/s1
InChIKeyRAGIBHAANUWOQD-NZQKXSOJSA-N
XLogP5.15
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.49
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(3S)-3-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide?
The IUPAC name of (2R)-2-[[(3S)-3-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide (CID 69043403) is (2R)-2-[[(3S)-3-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide.
What is the SMILES notation for (2R)-2-[[(3S)-3-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide?
The canonical SMILES for (2R)-2-[[(3S)-3-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide is CNC(=O)[C@H](NCC[C@H](c1ccc(C(F)(F)F)nc1)c1ccc(F)c(C)c1)c1ccccc1.
What is the InChIKey of (2R)-2-[[(3S)-3-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide?
The InChIKey is RAGIBHAANUWOQD-NZQKXSOJSA-N. The full InChI is InChI=1S/C25H25F4N3O/c1-16-14-18(8-10-21(16)26)20(19-9-11-22(32-15-19)25(27,28)29)12-13-31-23(24(33)30-2)17-6-4-3-5-7-17/h3-11,14-15,20,23,31H,12-13H2,1-2H3,(H,30,33)/t20-,23+/m0/s1.
What are the key properties of (2R)-2-[[(3S)-3-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide?
(2R)-2-[[(3S)-3-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide has a molecular weight of 459.49 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(3S)-3-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide is sourced from PubChem (CID 69043403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).