4-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]piperazin-2-one

C26H34F3N3O — CID 71027656

IUPAC4-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]piperazin-2-one
SMILESC[C@H](CC[C@@H]1[C@H](C)c2cc(C(F)(F)F)ccc2N[C@H]1C1C=CC=CC1)CN1CCNC(=O)C1
InChIInChI=1S/C26H34F3N3O/c1-17(15-32-13-12-30-24(33)16-32)8-10-21-18(2)22-14-20(26(27,28)29)9-11-23(22)31-25(21)19-6-4-3-5-7-19/h3-6,9,11,14,17-19,21,25,31H,7-8,10,12-13,15-16H2,1-2H3,(H,30,33)/t17-,18+,19?,21-,25+/m1/s1
InChIKeyGGCRKYKRDXLJRX-QZYNHPEISA-N
MW461.57 g/mol
LogP5.20
Rot. Bonds6

About 4-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]piperazin-2-one

4-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]piperazin-2-one (PubChem CID 71027656) has the molecular formula C26H34F3N3O and a molecular weight of 461.57 g/mol. Its IUPAC name is 4-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]piperazin-2-one.

Molecular Properties

Compound Name4-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]piperazin-2-one
PubChem CID71027656
Molecular FormulaC26H34F3N3O
Molecular Weight461.57 g/mol
Exact Mass461.27
IUPAC Name4-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]piperazin-2-one
SMILESC[C@H](CC[C@@H]1[C@H](C)c2cc(C(F)(F)F)ccc2N[C@H]1C1C=CC=CC1)CN1CCNC(=O)C1
InChIInChI=1S/C26H34F3N3O/c1-17(15-32-13-12-30-24(33)16-32)8-10-21-18(2)22-14-20(26(27,28)29)9-11-23(22)31-25(21)19-6-4-3-5-7-19/h3-6,9,11,14,17-19,21,25,31H,7-8,10,12-13,15-16H2,1-2H3,(H,30,33)/t17-,18+,19?,21-,25+/m1/s1
InChIKeyGGCRKYKRDXLJRX-QZYNHPEISA-N
XLogP5.20
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.57
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]piperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]piperazin-2-one?
The IUPAC name of 4-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]piperazin-2-one (CID 71027656) is 4-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]piperazin-2-one.
What is the SMILES notation for 4-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]piperazin-2-one?
The canonical SMILES for 4-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]piperazin-2-one is C[C@H](CC[C@@H]1[C@H](C)c2cc(C(F)(F)F)ccc2N[C@H]1C1C=CC=CC1)CN1CCNC(=O)C1.
What is the InChIKey of 4-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]piperazin-2-one?
The InChIKey is GGCRKYKRDXLJRX-QZYNHPEISA-N. The full InChI is InChI=1S/C26H34F3N3O/c1-17(15-32-13-12-30-24(33)16-32)8-10-21-18(2)22-14-20(26(27,28)29)9-11-23(22)31-25(21)19-6-4-3-5-7-19/h3-6,9,11,14,17-19,21,25,31H,7-8,10,12-13,15-16H2,1-2H3,(H,30,33)/t17-,18+,19?,21-,25+/m1/s1.
What are the key properties of 4-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]piperazin-2-one?
4-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]piperazin-2-one has a molecular weight of 461.57 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]piperazin-2-one is sourced from PubChem (CID 71027656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).