(11bR)-10-fluoro-9-[4-[2-(trifluoromethyl)-4-pyridinyl]butyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline

C22H25F4N3 — CID 145023053

IUPAC(11bR)-10-fluoro-9-[4-[2-(trifluoromethyl)-4-pyridinyl]butyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline
SMILESFc1cc2c(cc1CCCCc1ccnc(C(F)(F)F)c1)CCN1CCNC[C@@H]21
InChIInChI=1S/C22H25F4N3/c23-19-13-18-16(6-9-29-10-8-27-14-20(18)29)12-17(19)4-2-1-3-15-5-7-28-21(11-15)22(24,25)26/h5,7,11-13,20,27H,1-4,6,8-10,14H2/t20-/m0/s1
InChIKeyNEAILAHMGRCJAX-FQEVSTJZSA-N
MW407.46 g/mol
LogP4.31
Rot. Bonds5

About (11bR)-10-fluoro-9-[4-[2-(trifluoromethyl)-4-pyridinyl]butyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline

(11bR)-10-fluoro-9-[4-[2-(trifluoromethyl)-4-pyridinyl]butyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline (PubChem CID 145023053) has the molecular formula C22H25F4N3 and a molecular weight of 407.46 g/mol. Its IUPAC name is (11bR)-10-fluoro-9-[4-[2-(trifluoromethyl)-4-pyridinyl]butyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline.

Molecular Properties

Compound Name(11bR)-10-fluoro-9-[4-[2-(trifluoromethyl)-4-pyridinyl]butyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline
PubChem CID145023053
Molecular FormulaC22H25F4N3
Molecular Weight407.46 g/mol
Exact Mass407.20
IUPAC Name(11bR)-10-fluoro-9-[4-[2-(trifluoromethyl)-4-pyridinyl]butyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline
SMILESFc1cc2c(cc1CCCCc1ccnc(C(F)(F)F)c1)CCN1CCNC[C@@H]21
InChIInChI=1S/C22H25F4N3/c23-19-13-18-16(6-9-29-10-8-27-14-20(18)29)12-17(19)4-2-1-3-15-5-7-28-21(11-15)22(24,25)26/h5,7,11-13,20,27H,1-4,6,8-10,14H2/t20-/m0/s1
InChIKeyNEAILAHMGRCJAX-FQEVSTJZSA-N
XLogP4.31
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (11bR)-10-fluoro-9-[4-[2-(trifluoromethyl)-4-pyridinyl]butyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline with MolForge

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Related Compounds

(11bR)-N-[4-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine
CID 118912043
(11bS)-N-[2-(trifluoromethyl)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine
CID 118912039
9-ethyl-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline
CID 134420882
10-bromo-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline;hydrochloride
CID 121003869
(11bR)-9-[(5-ethylpyrimidin-2-yl)methyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline
CID 147981289
2-[2-(trifluoromethyl)-4-pyridinyl]ethanamine;hydrochloride
CID 155858331
1-[(11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl]-3-(4-methylphenyl)propan-2-one
CID 146740295
1-(2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl)-3-[4-(trifluoromethyl)phenyl]urea;hydrochloride
CID 129137388
(1S)-5-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),3-diene
CID 97102708
5-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),3-diene
CID 71777791
3-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one
CID 167873496
(1R)-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene
CID 171786790

Frequently Asked Questions

What is the IUPAC name of (11bR)-10-fluoro-9-[4-[2-(trifluoromethyl)-4-pyridinyl]butyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline?
The IUPAC name of (11bR)-10-fluoro-9-[4-[2-(trifluoromethyl)-4-pyridinyl]butyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline (CID 145023053) is (11bR)-10-fluoro-9-[4-[2-(trifluoromethyl)-4-pyridinyl]butyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline.
What is the SMILES notation for (11bR)-10-fluoro-9-[4-[2-(trifluoromethyl)-4-pyridinyl]butyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline?
The canonical SMILES for (11bR)-10-fluoro-9-[4-[2-(trifluoromethyl)-4-pyridinyl]butyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline is Fc1cc2c(cc1CCCCc1ccnc(C(F)(F)F)c1)CCN1CCNC[C@@H]21.
What is the InChIKey of (11bR)-10-fluoro-9-[4-[2-(trifluoromethyl)-4-pyridinyl]butyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline?
The InChIKey is NEAILAHMGRCJAX-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25F4N3/c23-19-13-18-16(6-9-29-10-8-27-14-20(18)29)12-17(19)4-2-1-3-15-5-7-28-21(11-15)22(24,25)26/h5,7,11-13,20,27H,1-4,6,8-10,14H2/t20-/m0/s1.
What are the key properties of (11bR)-10-fluoro-9-[4-[2-(trifluoromethyl)-4-pyridinyl]butyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline?
(11bR)-10-fluoro-9-[4-[2-(trifluoromethyl)-4-pyridinyl]butyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline has a molecular weight of 407.46 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11bR)-10-fluoro-9-[4-[2-(trifluoromethyl)-4-pyridinyl]butyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline is sourced from PubChem (CID 145023053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).