(11bR)-9-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylate

C19H19F3N5O2- — CID 159188857

IUPAC(11bR)-9-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylate
SMILESCc1cc(Nc2ccc3c(c2)CCN2CCN(C(=O)[O-])C[C@@H]32)nc(C(F)(F)F)n1
InChIInChI=1S/C19H20F3N5O2/c1-11-8-16(25-17(23-11)19(20,21)22)24-13-2-3-14-12(9-13)4-5-26-6-7-27(18(28)29)10-15(14)26/h2-3,8-9,15H,4-7,10H2,1H3,(H,28,29)(H,23,24,25)/p-1/t15-/m0/s1
InChIKeyKNVFTOLBVJPNSC-HNNXBMFYSA-M
MW406.39 g/mol
LogP2.11
Rot. Bonds2

About (11bR)-9-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylate

(11bR)-9-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylate (PubChem CID 159188857) has the molecular formula C19H19F3N5O2- and a molecular weight of 406.39 g/mol. Its IUPAC name is (11bR)-9-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylate.

Molecular Properties

Compound Name(11bR)-9-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylate
PubChem CID159188857
Molecular FormulaC19H19F3N5O2-
Molecular Weight406.39 g/mol
Exact Mass406.15
IUPAC Name(11bR)-9-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylate
SMILESCc1cc(Nc2ccc3c(c2)CCN2CCN(C(=O)[O-])C[C@@H]32)nc(C(F)(F)F)n1
InChIInChI=1S/C19H20F3N5O2/c1-11-8-16(25-17(23-11)19(20,21)22)24-13-2-3-14-12(9-13)4-5-26-6-7-27(18(28)29)10-15(14)26/h2-3,8-9,15H,4-7,10H2,1H3,(H,28,29)(H,23,24,25)/p-1/t15-/m0/s1
InChIKeyKNVFTOLBVJPNSC-HNNXBMFYSA-M
XLogP2.11
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (11bR)-9-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(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
(11bS)-N-[2-(trifluoromethyl)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine
CID 118912039
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
1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 78426240
(11bR)-9-ethyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylic acid
CID 129137436
1-(2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl)-3-[4-(trifluoromethyl)phenyl]urea;hydrochloride
CID 129137388
4-N-(2,3-dihydro-1H-inden-5-yl)-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106770049
(11bR)-N-[4-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine
CID 118912043
6-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-2-(trifluoromethyl)pyrimidine-4-carboxamide
CID 145007477
1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl-(3-fluorophenyl)methanone
CID 110290825
6-chloro-N-(2,3-dihydro-1H-inden-5-yl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 106766967
1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl-(3-tert-butyl-5-methyl-1,2-oxazol-4-yl)methanone
CID 110629475

Frequently Asked Questions

What is the IUPAC name of (11bR)-9-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylate?
The IUPAC name of (11bR)-9-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylate (CID 159188857) is (11bR)-9-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylate.
What is the SMILES notation for (11bR)-9-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylate?
The canonical SMILES for (11bR)-9-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylate is Cc1cc(Nc2ccc3c(c2)CCN2CCN(C(=O)[O-])C[C@@H]32)nc(C(F)(F)F)n1.
What is the InChIKey of (11bR)-9-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylate?
The InChIKey is KNVFTOLBVJPNSC-HNNXBMFYSA-M. The full InChI is InChI=1S/C19H20F3N5O2/c1-11-8-16(25-17(23-11)19(20,21)22)24-13-2-3-14-12(9-13)4-5-26-6-7-27(18(28)29)10-15(14)26/h2-3,8-9,15H,4-7,10H2,1H3,(H,28,29)(H,23,24,25)/p-1/t15-/m0/s1.
What are the key properties of (11bR)-9-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylate?
(11bR)-9-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylate has a molecular weight of 406.39 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11bR)-9-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylate is sourced from PubChem (CID 159188857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).