(4aS,5R)-3-[(4-chlorophenyl)methyl]-N-ethyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C23H25ClF3N3O — CID 93119417

IUPAC(4aS,5R)-3-[(4-chlorophenyl)methyl]-N-ethyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(Cc3ccc(Cl)cc3)C[C@H]12
InChIInChI=1S/C23H25ClF3N3O/c1-2-28-22(31)19-12-16-11-17(23(25,26)27)5-8-20(16)30-10-9-29(14-21(19)30)13-15-3-6-18(24)7-4-15/h3-8,11,19,21H,2,9-10,12-14H2,1H3,(H,28,31)/t19-,21-/m1/s1
InChIKeyXOVIIFHZYVUAEM-TZIWHRDSSA-N
MW451.92 g/mol
LogP4.36
Rot. Bonds4

About (4aS,5R)-3-[(4-chlorophenyl)methyl]-N-ethyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

(4aS,5R)-3-[(4-chlorophenyl)methyl]-N-ethyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 93119417) has the molecular formula C23H25ClF3N3O and a molecular weight of 451.92 g/mol. Its IUPAC name is (4aS,5R)-3-[(4-chlorophenyl)methyl]-N-ethyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name(4aS,5R)-3-[(4-chlorophenyl)methyl]-N-ethyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID93119417
Molecular FormulaC23H25ClF3N3O
Molecular Weight451.92 g/mol
Exact Mass451.16
IUPAC Name(4aS,5R)-3-[(4-chlorophenyl)methyl]-N-ethyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(Cc3ccc(Cl)cc3)C[C@H]12
InChIInChI=1S/C23H25ClF3N3O/c1-2-28-22(31)19-12-16-11-17(23(25,26)27)5-8-20(16)30-10-9-29(14-21(19)30)13-15-3-6-18(24)7-4-15/h3-8,11,19,21H,2,9-10,12-14H2,1H3,(H,28,31)/t19-,21-/m1/s1
InChIKeyXOVIIFHZYVUAEM-TZIWHRDSSA-N
XLogP4.36
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.92
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,5R)-3-[(4-chlorophenyl)methyl]-N-ethyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide with MolForge

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Related Compounds

(4aR,5S)-3-[(4-chlorophenyl)methyl]-N-prop-2-enyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99730624
3-(4-chlorophenyl)-N-ethyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42801084
(4aS,5R)-N-[2-(dimethylamino)ethyl]-3-[(4-fluorophenyl)methyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119458
(4aR,5S)-3-[(4-fluorophenyl)methyl]-N-propan-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99728336
(4aS,5R)-3-benzyl-N-prop-2-enyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119732
(4aS,5S)-3-benzyl-N-(3-methoxypropyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123508
3-benzyl-N-(2-piperidin-1-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42803695
(4aS,5R)-3-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119446
3-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42803692
(4aS,5S)-3-benzyl-N-cyclohexyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98624140
(4aS,5R)-3-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123239
(4aS,5R)-N-benzyl-3-[(4-chlorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118665

Frequently Asked Questions

What is the IUPAC name of (4aS,5R)-3-[(4-chlorophenyl)methyl]-N-ethyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of (4aS,5R)-3-[(4-chlorophenyl)methyl]-N-ethyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 93119417) is (4aS,5R)-3-[(4-chlorophenyl)methyl]-N-ethyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for (4aS,5R)-3-[(4-chlorophenyl)methyl]-N-ethyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for (4aS,5R)-3-[(4-chlorophenyl)methyl]-N-ethyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is CCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(Cc3ccc(Cl)cc3)C[C@H]12.
What is the InChIKey of (4aS,5R)-3-[(4-chlorophenyl)methyl]-N-ethyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is XOVIIFHZYVUAEM-TZIWHRDSSA-N. The full InChI is InChI=1S/C23H25ClF3N3O/c1-2-28-22(31)19-12-16-11-17(23(25,26)27)5-8-20(16)30-10-9-29(14-21(19)30)13-15-3-6-18(24)7-4-15/h3-8,11,19,21H,2,9-10,12-14H2,1H3,(H,28,31)/t19-,21-/m1/s1.
What are the key properties of (4aS,5R)-3-[(4-chlorophenyl)methyl]-N-ethyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
(4aS,5R)-3-[(4-chlorophenyl)methyl]-N-ethyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 451.92 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R)-3-[(4-chlorophenyl)methyl]-N-ethyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 93119417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).