2,2,2-trifluoro-N-[(2R,3S)-2-(3-methoxyphenyl)-1-(4-methoxyphenyl)-3,4-dihydro-2H-quinolin-3-yl]acetamide

C25H23F3N2O3 — CID 71490643

IUPAC2,2,2-trifluoro-N-[(2R,3S)-2-(3-methoxyphenyl)-1-(4-methoxyphenyl)-3,4-dihydro-2H-quinolin-3-yl]acetamide
SMILESCOc1ccc(N2c3ccccc3C[C@H](NC(=O)C(F)(F)F)[C@H]2c2cccc(OC)c2)cc1
InChIInChI=1S/C25H23F3N2O3/c1-32-19-12-10-18(11-13-19)30-22-9-4-3-6-16(22)15-21(29-24(31)25(26,27)28)23(30)17-7-5-8-20(14-17)33-2/h3-14,21,23H,15H2,1-2H3,(H,29,31)/t21-,23+/m0/s1
InChIKeyBJCYYDTUYFKPSA-JTHBVZDNSA-N
MW456.46 g/mol
LogP5.19
Rot. Bonds5

About 2,2,2-trifluoro-N-[(2R,3S)-2-(3-methoxyphenyl)-1-(4-methoxyphenyl)-3,4-dihydro-2H-quinolin-3-yl]acetamide

2,2,2-trifluoro-N-[(2R,3S)-2-(3-methoxyphenyl)-1-(4-methoxyphenyl)-3,4-dihydro-2H-quinolin-3-yl]acetamide (PubChem CID 71490643) has the molecular formula C25H23F3N2O3 and a molecular weight of 456.46 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(2R,3S)-2-(3-methoxyphenyl)-1-(4-methoxyphenyl)-3,4-dihydro-2H-quinolin-3-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(2R,3S)-2-(3-methoxyphenyl)-1-(4-methoxyphenyl)-3,4-dihydro-2H-quinolin-3-yl]acetamide
PubChem CID71490643
Molecular FormulaC25H23F3N2O3
Molecular Weight456.46 g/mol
Exact Mass456.17
IUPAC Name2,2,2-trifluoro-N-[(2R,3S)-2-(3-methoxyphenyl)-1-(4-methoxyphenyl)-3,4-dihydro-2H-quinolin-3-yl]acetamide
SMILESCOc1ccc(N2c3ccccc3C[C@H](NC(=O)C(F)(F)F)[C@H]2c2cccc(OC)c2)cc1
InChIInChI=1S/C25H23F3N2O3/c1-32-19-12-10-18(11-13-19)30-22-9-4-3-6-16(22)15-21(29-24(31)25(26,27)28)23(30)17-7-5-8-20(14-17)33-2/h3-14,21,23H,15H2,1-2H3,(H,29,31)/t21-,23+/m0/s1
InChIKeyBJCYYDTUYFKPSA-JTHBVZDNSA-N
XLogP5.19
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.46
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(2R,3S)-2-(3-methoxyphenyl)-1-(4-methoxyphenyl)-3,4-dihydro-2H-quinolin-3-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(2R,3S)-2-(3-methoxyphenyl)-1-(4-methoxyphenyl)-3,4-dihydro-2H-quinolin-3-yl]acetamide (CID 71490643) is 2,2,2-trifluoro-N-[(2R,3S)-2-(3-methoxyphenyl)-1-(4-methoxyphenyl)-3,4-dihydro-2H-quinolin-3-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(2R,3S)-2-(3-methoxyphenyl)-1-(4-methoxyphenyl)-3,4-dihydro-2H-quinolin-3-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(2R,3S)-2-(3-methoxyphenyl)-1-(4-methoxyphenyl)-3,4-dihydro-2H-quinolin-3-yl]acetamide is COc1ccc(N2c3ccccc3C[C@H](NC(=O)C(F)(F)F)[C@H]2c2cccc(OC)c2)cc1.
What is the InChIKey of 2,2,2-trifluoro-N-[(2R,3S)-2-(3-methoxyphenyl)-1-(4-methoxyphenyl)-3,4-dihydro-2H-quinolin-3-yl]acetamide?
The InChIKey is BJCYYDTUYFKPSA-JTHBVZDNSA-N. The full InChI is InChI=1S/C25H23F3N2O3/c1-32-19-12-10-18(11-13-19)30-22-9-4-3-6-16(22)15-21(29-24(31)25(26,27)28)23(30)17-7-5-8-20(14-17)33-2/h3-14,21,23H,15H2,1-2H3,(H,29,31)/t21-,23+/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[(2R,3S)-2-(3-methoxyphenyl)-1-(4-methoxyphenyl)-3,4-dihydro-2H-quinolin-3-yl]acetamide?
2,2,2-trifluoro-N-[(2R,3S)-2-(3-methoxyphenyl)-1-(4-methoxyphenyl)-3,4-dihydro-2H-quinolin-3-yl]acetamide has a molecular weight of 456.46 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(2R,3S)-2-(3-methoxyphenyl)-1-(4-methoxyphenyl)-3,4-dihydro-2H-quinolin-3-yl]acetamide is sourced from PubChem (CID 71490643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).