[(4aS,5R)-3-(3-chlorophenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone

C24H25ClF3N3O2 — CID 100897951

IUPAC[(4aS,5R)-3-(3-chlorophenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone
SMILESO=C([C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3cccc(Cl)c3)C[C@H]12)N1CCOCC1
InChIInChI=1S/C24H25ClF3N3O2/c25-18-2-1-3-19(14-18)30-6-7-31-21-5-4-17(24(26,27)28)12-16(21)13-20(22(31)15-30)23(32)29-8-10-33-11-9-29/h1-5,12,14,20,22H,6-11,13,15H2/t20-,22-/m1/s1
InChIKeyWTRWRNXOKSTNMF-IFMALSPDSA-N
MW479.93 g/mol
LogP4.09
Rot. Bonds2

About [(4aS,5R)-3-(3-chlorophenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone

[(4aS,5R)-3-(3-chlorophenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone (PubChem CID 100897951) has the molecular formula C24H25ClF3N3O2 and a molecular weight of 479.93 g/mol. Its IUPAC name is [(4aS,5R)-3-(3-chlorophenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(4aS,5R)-3-(3-chlorophenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone
PubChem CID100897951
Molecular FormulaC24H25ClF3N3O2
Molecular Weight479.93 g/mol
Exact Mass479.16
IUPAC Name[(4aS,5R)-3-(3-chlorophenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone
SMILESO=C([C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3cccc(Cl)c3)C[C@H]12)N1CCOCC1
InChIInChI=1S/C24H25ClF3N3O2/c25-18-2-1-3-19(14-18)30-6-7-31-21-5-4-17(24(26,27)28)12-16(21)13-20(22(31)15-30)23(32)29-8-10-33-11-9-29/h1-5,12,14,20,22H,6-11,13,15H2/t20-,22-/m1/s1
InChIKeyWTRWRNXOKSTNMF-IFMALSPDSA-N
XLogP4.09
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.93
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(4aS,5S)-3-phenyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone
CID 98623818
3-(3-chlorophenyl)-N-(3-methylbutyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42803741
(4aR,5R)-3-(3-chlorophenyl)-N-[(2-fluorophenyl)methyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98623851
(8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 42803607
2-[(4aS,5R)-5-(pyrrolidine-1-carbonyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]-1-morpholin-4-ylethanone
CID 93123712
[(4aR,5S)-3-(4-methylphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 98148734
[(4aR,5R)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone
CID 99732535
[3-(2-chlorophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 42803587
1-[4-[(4aR,5S)-3-pyrimidin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazin-1-yl]ethanone
CID 99730414
3-(4-chlorophenyl)-N-ethyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42801084
[(4aR,5S)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-5-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 99730707
(4aS,5S)-N-(2-methylpropyl)-3-phenyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123578

Frequently Asked Questions

What is the IUPAC name of [(4aS,5R)-3-(3-chlorophenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(4aS,5R)-3-(3-chlorophenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone (CID 100897951) is [(4aS,5R)-3-(3-chlorophenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(4aS,5R)-3-(3-chlorophenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(4aS,5R)-3-(3-chlorophenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone is O=C([C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3cccc(Cl)c3)C[C@H]12)N1CCOCC1.
What is the InChIKey of [(4aS,5R)-3-(3-chlorophenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone?
The InChIKey is WTRWRNXOKSTNMF-IFMALSPDSA-N. The full InChI is InChI=1S/C24H25ClF3N3O2/c25-18-2-1-3-19(14-18)30-6-7-31-21-5-4-17(24(26,27)28)12-16(21)13-20(22(31)15-30)23(32)29-8-10-33-11-9-29/h1-5,12,14,20,22H,6-11,13,15H2/t20-,22-/m1/s1.
What are the key properties of [(4aS,5R)-3-(3-chlorophenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone?
[(4aS,5R)-3-(3-chlorophenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone has a molecular weight of 479.93 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,5R)-3-(3-chlorophenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 100897951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).