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

C29H40F3N3O2 — CID 71027729

IUPACethyl 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
SMILESCCOC(=O)N1CCN(C[C@H](C)CC[C@@H]2C(C)c3cc(C(F)(F)F)ccc3N[C@H]2C2C=CC=CC2)CC1
InChIInChI=1S/C29H40F3N3O2/c1-4-37-28(36)35-16-14-34(15-17-35)19-20(2)10-12-24-21(3)25-18-23(29(30,31)32)11-13-26(25)33-27(24)22-8-6-5-7-9-22/h5-8,11,13,18,20-22,24,27,33H,4,9-10,12,14-17,19H2,1-3H3/t20-,21?,22?,24-,27+/m1/s1
InChIKeyWCPDRRISCPACEC-TZLONQIGSA-N
MW519.65 g/mol
LogP6.54
Rot. Bonds7

About 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

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 (PubChem CID 71027729) has the molecular formula C29H40F3N3O2 and a molecular weight of 519.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID71027729
Molecular FormulaC29H40F3N3O2
Molecular Weight519.65 g/mol
Exact Mass519.31
IUPAC Nameethyl 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
SMILESCCOC(=O)N1CCN(C[C@H](C)CC[C@@H]2C(C)c3cc(C(F)(F)F)ccc3N[C@H]2C2C=CC=CC2)CC1
InChIInChI=1S/C29H40F3N3O2/c1-4-37-28(36)35-16-14-34(15-17-35)19-20(2)10-12-24-21(3)25-18-23(29(30,31)32)11-13-26(25)33-27(24)22-8-6-5-7-9-22/h5-8,11,13,18,20-22,24,27,33H,4,9-10,12,14-17,19H2,1-3H3/t20-,21?,22?,24-,27+/m1/s1
InChIKeyWCPDRRISCPACEC-TZLONQIGSA-N
XLogP6.54
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 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
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
(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
(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
(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
[(4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate
CID 70804006
N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-piperazin-1-ylacetamide
CID 70800795
6-tert-butyl-4-methyl-3-[3-methyl-4-(4-methylpiperazin-1-yl)butyl]-2-phenyl-1,2,3,4-tetrahydroquinoline
CID 71027650
(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
ethyl 4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazine-1-carboxylate
CID 58956669
ethane;4-[(2R)-3-(4-hydroxy-3-methylbutyl)-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-2-yl]phenol
CID 143454432

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)N1CCN(C[C@H](C)CC[C@@H]2C(C)c3cc(C(F)(F)F)ccc3N[C@H]2C2C=CC=CC2)CC1.
What is the InChIKey of 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?
The InChIKey is WCPDRRISCPACEC-TZLONQIGSA-N. The full InChI is InChI=1S/C29H40F3N3O2/c1-4-37-28(36)35-16-14-34(15-17-35)19-20(2)10-12-24-21(3)25-18-23(29(30,31)32)11-13-26(25)33-27(24)22-8-6-5-7-9-22/h5-8,11,13,18,20-22,24,27,33H,4,9-10,12,14-17,19H2,1-3H3/t20-,21?,22?,24-,27+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 519.65 g/mol, XLogP of 6.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71027729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).