(2S,3R,4S)-2-(4-fluorocyclohexa-2,4-dien-1-yl)-4-methyl-3-[(3R)-3-methyl-4-piperazin-1-ylbutyl]-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline

C26H35F4N3 — CID 71193221

IUPAC(2S,3R,4S)-2-(4-fluorocyclohexa-2,4-dien-1-yl)-4-methyl-3-[(3R)-3-methyl-4-piperazin-1-ylbutyl]-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
SMILESC[C@H](CC[C@@H]1[C@H](C)c2cc(C(F)(F)F)ccc2N[C@H]1C1C=CC(F)=CC1)CN1CCNCC1
InChIInChI=1S/C26H35F4N3/c1-17(16-33-13-11-31-12-14-33)3-9-22-18(2)23-15-20(26(28,29)30)6-10-24(23)32-25(22)19-4-7-21(27)8-5-19/h4,6-8,10,15,17-19,22,25,31-32H,3,5,9,11-14,16H2,1-2H3/t17-,18+,19?,22-,25+/m1/s1
InChIKeyXGCQDOJHZVWXDJ-IPIWHIMDSA-N
MW465.58 g/mol
LogP5.97
Rot. Bonds6

About (2S,3R,4S)-2-(4-fluorocyclohexa-2,4-dien-1-yl)-4-methyl-3-[(3R)-3-methyl-4-piperazin-1-ylbutyl]-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline

(2S,3R,4S)-2-(4-fluorocyclohexa-2,4-dien-1-yl)-4-methyl-3-[(3R)-3-methyl-4-piperazin-1-ylbutyl]-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline (PubChem CID 71193221) has the molecular formula C26H35F4N3 and a molecular weight of 465.58 g/mol. Its IUPAC name is (2S,3R,4S)-2-(4-fluorocyclohexa-2,4-dien-1-yl)-4-methyl-3-[(3R)-3-methyl-4-piperazin-1-ylbutyl]-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name(2S,3R,4S)-2-(4-fluorocyclohexa-2,4-dien-1-yl)-4-methyl-3-[(3R)-3-methyl-4-piperazin-1-ylbutyl]-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
PubChem CID71193221
Molecular FormulaC26H35F4N3
Molecular Weight465.58 g/mol
Exact Mass465.28
IUPAC Name(2S,3R,4S)-2-(4-fluorocyclohexa-2,4-dien-1-yl)-4-methyl-3-[(3R)-3-methyl-4-piperazin-1-ylbutyl]-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
SMILESC[C@H](CC[C@@H]1[C@H](C)c2cc(C(F)(F)F)ccc2N[C@H]1C1C=CC(F)=CC1)CN1CCNCC1
InChIInChI=1S/C26H35F4N3/c1-17(16-33-13-11-31-12-14-33)3-9-22-18(2)23-15-20(26(28,29)30)6-10-24(23)32-25(22)19-4-7-21(27)8-5-19/h4,6-8,10,15,17-19,22,25,31-32H,3,5,9,11-14,16H2,1-2H3/t17-,18+,19?,22-,25+/m1/s1
InChIKeyXGCQDOJHZVWXDJ-IPIWHIMDSA-N
XLogP5.97
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.58
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,3R,4S)-2-(4-fluorocyclohexa-2,4-dien-1-yl)-4-methyl-3-[(3R)-3-methyl-4-piperazin-1-ylbutyl]-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline with MolForge

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Launch Full Analysis

Related Compounds

(3R)-1-[(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]pyrrolidin-3-ol
CID 71193222
ethyl 4-[(2R)-4-[(2S,3R)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]piperazine-1-carboxylate
CID 71027729
(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-3-[(3R)-4-imidazol-1-yl-3-methylbutyl]-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
CID 71027727
N-[(2R)-4-[(2S,3R)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]ethenesulfonamide
CID 89358238
N-[(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]-3-(methylamino)propanamide
CID 71193654
6-tert-butyl-4-methyl-3-[3-methyl-4-(4-methylpiperazin-1-yl)butyl]-2-phenyl-1,2,3,4-tetrahydroquinoline
CID 71027650
(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutan-1-amine
CID 71063151
(2R)-2-methyl-4-[(2R,3R,4S)-4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]butan-1-ol
CID 118680227
ethane;4-[(2R)-3-(4-hydroxy-3-methylbutyl)-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-2-yl]phenol
CID 143454432
1-[4-[(2R)-6-(difluoromethyl)-4-methyl-2-phenyl-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-N-(4-fluorophenyl)piperidin-4-amine
CID 143069963
(2R,3R,4S)-3-[(3R)-4-(dimethylsulfamoylamino)-3-methylbutyl]-4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
CID 71193393
benzene;2-methyl-4-[4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]butan-1-amine
CID 143454290

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-2-(4-fluorocyclohexa-2,4-dien-1-yl)-4-methyl-3-[(3R)-3-methyl-4-piperazin-1-ylbutyl]-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline?
The IUPAC name of (2S,3R,4S)-2-(4-fluorocyclohexa-2,4-dien-1-yl)-4-methyl-3-[(3R)-3-methyl-4-piperazin-1-ylbutyl]-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline (CID 71193221) is (2S,3R,4S)-2-(4-fluorocyclohexa-2,4-dien-1-yl)-4-methyl-3-[(3R)-3-methyl-4-piperazin-1-ylbutyl]-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for (2S,3R,4S)-2-(4-fluorocyclohexa-2,4-dien-1-yl)-4-methyl-3-[(3R)-3-methyl-4-piperazin-1-ylbutyl]-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for (2S,3R,4S)-2-(4-fluorocyclohexa-2,4-dien-1-yl)-4-methyl-3-[(3R)-3-methyl-4-piperazin-1-ylbutyl]-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline is C[C@H](CC[C@@H]1[C@H](C)c2cc(C(F)(F)F)ccc2N[C@H]1C1C=CC(F)=CC1)CN1CCNCC1.
What is the InChIKey of (2S,3R,4S)-2-(4-fluorocyclohexa-2,4-dien-1-yl)-4-methyl-3-[(3R)-3-methyl-4-piperazin-1-ylbutyl]-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline?
The InChIKey is XGCQDOJHZVWXDJ-IPIWHIMDSA-N. The full InChI is InChI=1S/C26H35F4N3/c1-17(16-33-13-11-31-12-14-33)3-9-22-18(2)23-15-20(26(28,29)30)6-10-24(23)32-25(22)19-4-7-21(27)8-5-19/h4,6-8,10,15,17-19,22,25,31-32H,3,5,9,11-14,16H2,1-2H3/t17-,18+,19?,22-,25+/m1/s1.
What are the key properties of (2S,3R,4S)-2-(4-fluorocyclohexa-2,4-dien-1-yl)-4-methyl-3-[(3R)-3-methyl-4-piperazin-1-ylbutyl]-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline?
(2S,3R,4S)-2-(4-fluorocyclohexa-2,4-dien-1-yl)-4-methyl-3-[(3R)-3-methyl-4-piperazin-1-ylbutyl]-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline has a molecular weight of 465.58 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-2-(4-fluorocyclohexa-2,4-dien-1-yl)-4-methyl-3-[(3R)-3-methyl-4-piperazin-1-ylbutyl]-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 71193221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).