tert-butyl (11bS)-9-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-8-fluoro-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylate

C22H24ClF4N5O2 — CID 140788043

IUPACtert-butyl (11bS)-9-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-8-fluoro-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2CCc3c(ccc(Nc4cc(Cl)nc(C(F)(F)F)n4)c3F)[C@H]2C1
InChIInChI=1S/C22H24ClF4N5O2/c1-21(2,3)34-20(33)32-9-8-31-7-6-13-12(15(31)11-32)4-5-14(18(13)24)28-17-10-16(23)29-19(30-17)22(25,26)27/h4-5,10,15H,6-9,11H2,1-3H3,(H,28,29,30)/t15-/m1/s1
InChIKeyBUAKWMXZDWLXSK-OAHLLOKOSA-N
MW501.91 g/mol
LogP5.18
Rot. Bonds2

About tert-butyl (11bS)-9-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-8-fluoro-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylate

tert-butyl (11bS)-9-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-8-fluoro-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylate (PubChem CID 140788043) has the molecular formula C22H24ClF4N5O2 and a molecular weight of 501.91 g/mol. Its IUPAC name is tert-butyl (11bS)-9-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-8-fluoro-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (11bS)-9-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-8-fluoro-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylate
PubChem CID140788043
Molecular FormulaC22H24ClF4N5O2
Molecular Weight501.91 g/mol
Exact Mass501.16
IUPAC Nametert-butyl (11bS)-9-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-8-fluoro-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2CCc3c(ccc(Nc4cc(Cl)nc(C(F)(F)F)n4)c3F)[C@H]2C1
InChIInChI=1S/C22H24ClF4N5O2/c1-21(2,3)34-20(33)32-9-8-31-7-6-13-12(15(31)11-32)4-5-14(18(13)24)28-17-10-16(23)29-19(30-17)22(25,26)27/h4-5,10,15H,6-9,11H2,1-3H3,(H,28,29,30)/t15-/m1/s1
InChIKeyBUAKWMXZDWLXSK-OAHLLOKOSA-N
XLogP5.18
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.91
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (11bS)-9-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-8-fluoro-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]morpholine-4-carboxylate
CID 118141543
tert-butyl (10bR)-7-(trifluoromethyl)-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindole-2-carboxylate
CID 68691015
tert-butyl (3S)-3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
CID 66569909
(11bR)-9-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylic acid
CID 129137446
6-chloro-N-(3-chloro-2-fluorophenyl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 106766928
tert-butyl (8aR)-8-oxo-1,3,4,6,7,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate
CID 129371606
tert-butyl (11bR)-9-(benzhydrylideneamino)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylate
CID 140788041
tert-butyl 4-chloro-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 71742291
tert-butyl 4-[(6-chloro-2-methylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 121204750
tert-butyl (2R)-4-[1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]-2-methylpiperazine-1-carboxylate
CID 178181988
tert-butyl 4-[(4-bromo-3-fluoro-2-methylphenyl)carbamoyl]-3-methylpiperazine-1-carboxylate
CID 171906320
tert-butyl (3S)-4-[6-[[5-chloro-2-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate
CID 164540184

Frequently Asked Questions

What is the IUPAC name of tert-butyl (11bS)-9-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-8-fluoro-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (11bS)-9-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-8-fluoro-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylate (CID 140788043) is tert-butyl (11bS)-9-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-8-fluoro-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (11bS)-9-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-8-fluoro-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (11bS)-9-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-8-fluoro-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCN2CCc3c(ccc(Nc4cc(Cl)nc(C(F)(F)F)n4)c3F)[C@H]2C1.
What is the InChIKey of tert-butyl (11bS)-9-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-8-fluoro-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylate?
The InChIKey is BUAKWMXZDWLXSK-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H24ClF4N5O2/c1-21(2,3)34-20(33)32-9-8-31-7-6-13-12(15(31)11-32)4-5-14(18(13)24)28-17-10-16(23)29-19(30-17)22(25,26)27/h4-5,10,15H,6-9,11H2,1-3H3,(H,28,29,30)/t15-/m1/s1.
What are the key properties of tert-butyl (11bS)-9-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-8-fluoro-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylate?
tert-butyl (11bS)-9-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-8-fluoro-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylate has a molecular weight of 501.91 g/mol, XLogP of 5.18, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (11bS)-9-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-8-fluoro-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylate is sourced from PubChem (CID 140788043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).