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

C27H29F4N3O — CID 69040873

IUPAC(2S)-2-(4-ethylphenyl)-2-[[(3R)-3-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide
SMILESCCc1ccc([C@H](NCC[C@@H](c2ccc(C(F)(F)F)nc2)c2ccc(F)c(C)c2)C(=O)NC)cc1
InChIInChI=1S/C27H29F4N3O/c1-4-18-5-7-19(8-6-18)25(26(35)32-3)33-14-13-22(20-9-11-23(28)17(2)15-20)21-10-12-24(34-16-21)27(29,30)31/h5-12,15-16,22,25,33H,4,13-14H2,1-3H3,(H,32,35)/t22-,25+/m1/s1
InChIKeyFTRFNSDSUUXJCU-RDGATRHJSA-N
MW487.54 g/mol
LogP5.71
Rot. Bonds9

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

(2S)-2-(4-ethylphenyl)-2-[[(3R)-3-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide (PubChem CID 69040873) has the molecular formula C27H29F4N3O and a molecular weight of 487.54 g/mol. Its IUPAC name is (2S)-2-(4-ethylphenyl)-2-[[(3R)-3-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide.

Molecular Properties

Compound Name(2S)-2-(4-ethylphenyl)-2-[[(3R)-3-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide
PubChem CID69040873
Molecular FormulaC27H29F4N3O
Molecular Weight487.54 g/mol
Exact Mass487.22
IUPAC Name(2S)-2-(4-ethylphenyl)-2-[[(3R)-3-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide
SMILESCCc1ccc([C@H](NCC[C@@H](c2ccc(C(F)(F)F)nc2)c2ccc(F)c(C)c2)C(=O)NC)cc1
InChIInChI=1S/C27H29F4N3O/c1-4-18-5-7-19(8-6-18)25(26(35)32-3)33-14-13-22(20-9-11-23(28)17(2)15-20)21-10-12-24(34-16-21)27(29,30)31/h5-12,15-16,22,25,33H,4,13-14H2,1-3H3,(H,32,35)/t22-,25+/m1/s1
InChIKeyFTRFNSDSUUXJCU-RDGATRHJSA-N
XLogP5.71
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.54
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-ethylphenyl)-2-[[(3R)-3-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide?
The IUPAC name of (2S)-2-(4-ethylphenyl)-2-[[(3R)-3-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide (CID 69040873) is (2S)-2-(4-ethylphenyl)-2-[[(3R)-3-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide.
What is the SMILES notation for (2S)-2-(4-ethylphenyl)-2-[[(3R)-3-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide?
The canonical SMILES for (2S)-2-(4-ethylphenyl)-2-[[(3R)-3-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide is CCc1ccc([C@H](NCC[C@@H](c2ccc(C(F)(F)F)nc2)c2ccc(F)c(C)c2)C(=O)NC)cc1.
What is the InChIKey of (2S)-2-(4-ethylphenyl)-2-[[(3R)-3-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide?
The InChIKey is FTRFNSDSUUXJCU-RDGATRHJSA-N. The full InChI is InChI=1S/C27H29F4N3O/c1-4-18-5-7-19(8-6-18)25(26(35)32-3)33-14-13-22(20-9-11-23(28)17(2)15-20)21-10-12-24(34-16-21)27(29,30)31/h5-12,15-16,22,25,33H,4,13-14H2,1-3H3,(H,32,35)/t22-,25+/m1/s1.
What are the key properties of (2S)-2-(4-ethylphenyl)-2-[[(3R)-3-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide?
(2S)-2-(4-ethylphenyl)-2-[[(3R)-3-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide has a molecular weight of 487.54 g/mol, XLogP of 5.71, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-ethylphenyl)-2-[[(3R)-3-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide is sourced from PubChem (CID 69040873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).