1-[(2S,3R,4S)-2-ethyl-3-methyl-4-(4-phenyltriazol-1-yl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone

C23H23F3N4O — CID 166058999

IUPAC1-[(2S,3R,4S)-2-ethyl-3-methyl-4-(4-phenyltriazol-1-yl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC[C@H]1[C@@H](C)[C@H](n2cc(-c3ccccc3)nn2)c2cc(C(F)(F)F)ccc2N1C(C)=O
InChIInChI=1S/C23H23F3N4O/c1-4-20-14(2)22(29-13-19(27-28-29)16-8-6-5-7-9-16)18-12-17(23(24,25)26)10-11-21(18)30(20)15(3)31/h5-14,20,22H,4H2,1-3H3/t14-,20+,22+/m1/s1
InChIKeyRCPAEOONPNXXIC-XDCJIHQESA-N
MW428.46 g/mol
LogP5.33
Rot. Bonds3

About 1-[(2S,3R,4S)-2-ethyl-3-methyl-4-(4-phenyltriazol-1-yl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[(2S,3R,4S)-2-ethyl-3-methyl-4-(4-phenyltriazol-1-yl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 166058999) has the molecular formula C23H23F3N4O and a molecular weight of 428.46 g/mol. Its IUPAC name is 1-[(2S,3R,4S)-2-ethyl-3-methyl-4-(4-phenyltriazol-1-yl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3R,4S)-2-ethyl-3-methyl-4-(4-phenyltriazol-1-yl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID166058999
Molecular FormulaC23H23F3N4O
Molecular Weight428.46 g/mol
Exact Mass428.18
IUPAC Name1-[(2S,3R,4S)-2-ethyl-3-methyl-4-(4-phenyltriazol-1-yl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC[C@H]1[C@@H](C)[C@H](n2cc(-c3ccccc3)nn2)c2cc(C(F)(F)F)ccc2N1C(C)=O
InChIInChI=1S/C23H23F3N4O/c1-4-20-14(2)22(29-13-19(27-28-29)16-8-6-5-7-9-16)18-12-17(23(24,25)26)10-11-21(18)30(20)15(3)31/h5-14,20,22H,4H2,1-3H3/t14-,20+,22+/m1/s1
InChIKeyRCPAEOONPNXXIC-XDCJIHQESA-N
XLogP5.33
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.46
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4S)-2-ethyl-3-methyl-4-(4-phenyltriazol-1-yl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(2S,3R,4S)-2-ethyl-3-methyl-4-(4-phenyltriazol-1-yl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 166058999) is 1-[(2S,3R,4S)-2-ethyl-3-methyl-4-(4-phenyltriazol-1-yl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,3R,4S)-2-ethyl-3-methyl-4-(4-phenyltriazol-1-yl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,3R,4S)-2-ethyl-3-methyl-4-(4-phenyltriazol-1-yl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC[C@H]1[C@@H](C)[C@H](n2cc(-c3ccccc3)nn2)c2cc(C(F)(F)F)ccc2N1C(C)=O.
What is the InChIKey of 1-[(2S,3R,4S)-2-ethyl-3-methyl-4-(4-phenyltriazol-1-yl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is RCPAEOONPNXXIC-XDCJIHQESA-N. The full InChI is InChI=1S/C23H23F3N4O/c1-4-20-14(2)22(29-13-19(27-28-29)16-8-6-5-7-9-16)18-12-17(23(24,25)26)10-11-21(18)30(20)15(3)31/h5-14,20,22H,4H2,1-3H3/t14-,20+,22+/m1/s1.
What are the key properties of 1-[(2S,3R,4S)-2-ethyl-3-methyl-4-(4-phenyltriazol-1-yl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[(2S,3R,4S)-2-ethyl-3-methyl-4-(4-phenyltriazol-1-yl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 428.46 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4S)-2-ethyl-3-methyl-4-(4-phenyltriazol-1-yl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 166058999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).