(4aS,5S)-N-(3-methylbutyl)-3-(4-methylphenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C26H32F3N3O — CID 98624274

IUPAC(4aS,5S)-N-(3-methylbutyl)-3-(4-methylphenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCc1ccc(N2CCN3c4ccc(C(F)(F)F)cc4C[C@H](C(=O)NCCC(C)C)[C@H]3C2)cc1
InChIInChI=1S/C26H32F3N3O/c1-17(2)10-11-30-25(33)22-15-19-14-20(26(27,28)29)6-9-23(19)32-13-12-31(16-24(22)32)21-7-4-18(3)5-8-21/h4-9,14,17,22,24H,10-13,15-16H2,1-3H3,(H,30,33)/t22-,24+/m0/s1
InChIKeyHDRBHFAGKXOZHL-LADGPHEKSA-N
MW459.56 g/mol
LogP5.04
Rot. Bonds5

About (4aS,5S)-N-(3-methylbutyl)-3-(4-methylphenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

(4aS,5S)-N-(3-methylbutyl)-3-(4-methylphenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 98624274) has the molecular formula C26H32F3N3O and a molecular weight of 459.56 g/mol. Its IUPAC name is (4aS,5S)-N-(3-methylbutyl)-3-(4-methylphenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name(4aS,5S)-N-(3-methylbutyl)-3-(4-methylphenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID98624274
Molecular FormulaC26H32F3N3O
Molecular Weight459.56 g/mol
Exact Mass459.25
IUPAC Name(4aS,5S)-N-(3-methylbutyl)-3-(4-methylphenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCc1ccc(N2CCN3c4ccc(C(F)(F)F)cc4C[C@H](C(=O)NCCC(C)C)[C@H]3C2)cc1
InChIInChI=1S/C26H32F3N3O/c1-17(2)10-11-30-25(33)22-15-19-14-20(26(27,28)29)6-9-23(19)32-13-12-31(16-24(22)32)21-7-4-18(3)5-8-21/h4-9,14,17,22,24H,10-13,15-16H2,1-3H3,(H,30,33)/t22-,24+/m0/s1
InChIKeyHDRBHFAGKXOZHL-LADGPHEKSA-N
XLogP5.04
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.56
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze (4aS,5S)-N-(3-methylbutyl)-3-(4-methylphenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide with MolForge

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Related Compounds

3-(3-chlorophenyl)-N-(3-methylbutyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42803741
(4aS,5S)-N-(2-methylpropyl)-3-phenyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123578
(4aS,5R)-3-(2-cyanophenyl)-N-(3-methylbutyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123637
(4aS,5R)-N-(furan-2-ylmethyl)-3-(4-methylphenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98623644
3-(4-chlorophenyl)-N-ethyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42801084
(4aS,5S)-N-(4-fluorophenyl)-3-(4-methylphenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 129427359
(4aS,5S)-3-(4-fluorophenyl)-N-propan-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123571
(4aS,5R)-N-(3-methylbutyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydro-[1,4]thiazino[4,3-a]quinoline-5-carboxamide
CID 93123550
(4aS,5R)-N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119312
(4aR,5S)-N-[(2R)-butan-2-yl]-3-(4-fluorophenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99728706
(4aS,5R)-N-[(2S)-butan-2-yl]-3-(4-fluorophenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119363
(4aS,5S)-N-(3-methoxypropyl)-3-phenyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123584

Frequently Asked Questions

What is the IUPAC name of (4aS,5S)-N-(3-methylbutyl)-3-(4-methylphenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of (4aS,5S)-N-(3-methylbutyl)-3-(4-methylphenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 98624274) is (4aS,5S)-N-(3-methylbutyl)-3-(4-methylphenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for (4aS,5S)-N-(3-methylbutyl)-3-(4-methylphenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for (4aS,5S)-N-(3-methylbutyl)-3-(4-methylphenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is Cc1ccc(N2CCN3c4ccc(C(F)(F)F)cc4C[C@H](C(=O)NCCC(C)C)[C@H]3C2)cc1.
What is the InChIKey of (4aS,5S)-N-(3-methylbutyl)-3-(4-methylphenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is HDRBHFAGKXOZHL-LADGPHEKSA-N. The full InChI is InChI=1S/C26H32F3N3O/c1-17(2)10-11-30-25(33)22-15-19-14-20(26(27,28)29)6-9-23(19)32-13-12-31(16-24(22)32)21-7-4-18(3)5-8-21/h4-9,14,17,22,24H,10-13,15-16H2,1-3H3,(H,30,33)/t22-,24+/m0/s1.
What are the key properties of (4aS,5S)-N-(3-methylbutyl)-3-(4-methylphenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
(4aS,5S)-N-(3-methylbutyl)-3-(4-methylphenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 459.56 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S)-N-(3-methylbutyl)-3-(4-methylphenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 98624274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).