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

C25H29ClF3N3O — CID 42803741

IUPAC3-(3-chlorophenyl)-N-(3-methylbutyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCC(C)CCNC(=O)C1Cc2cc(C(F)(F)F)ccc2N2CCN(c3cccc(Cl)c3)CC12
InChIInChI=1S/C25H29ClF3N3O/c1-16(2)8-9-30-24(33)21-13-17-12-18(25(27,28)29)6-7-22(17)32-11-10-31(15-23(21)32)20-5-3-4-19(26)14-20/h3-7,12,14,16,21,23H,8-11,13,15H2,1-2H3,(H,30,33)
InChIKeyZZUMNCRSSZDLCV-UHFFFAOYSA-N
MW479.97 g/mol
LogP5.39
Rot. Bonds5

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

3-(3-chlorophenyl)-N-(3-methylbutyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 42803741) has the molecular formula C25H29ClF3N3O and a molecular weight of 479.97 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-N-(3-methylbutyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name3-(3-chlorophenyl)-N-(3-methylbutyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID42803741
Molecular FormulaC25H29ClF3N3O
Molecular Weight479.97 g/mol
Exact Mass479.20
IUPAC Name3-(3-chlorophenyl)-N-(3-methylbutyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCC(C)CCNC(=O)C1Cc2cc(C(F)(F)F)ccc2N2CCN(c3cccc(Cl)c3)CC12
InChIInChI=1S/C25H29ClF3N3O/c1-16(2)8-9-30-24(33)21-13-17-12-18(25(27,28)29)6-7-22(17)32-11-10-31(15-23(21)32)20-5-3-4-19(26)14-20/h3-7,12,14,16,21,23H,8-11,13,15H2,1-2H3,(H,30,33)
InChIKeyZZUMNCRSSZDLCV-UHFFFAOYSA-N
XLogP5.39
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.97
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(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
(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
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-(3-methoxypropyl)-3-phenyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123584
(4aS,5R)-N-(3-methoxypropyl)-3-phenyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123583
(4aS,5S)-N-[(2S)-butan-2-yl]-3-phenyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119381
(4aR,5R)-N-(3-methylbutyl)-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99730428
(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)-3-(3-chlorophenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone
CID 100897951
(4aR,5S)-N-(3-methylbutyl)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99732564

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-N-(3-methylbutyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of 3-(3-chlorophenyl)-N-(3-methylbutyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 42803741) is 3-(3-chlorophenyl)-N-(3-methylbutyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for 3-(3-chlorophenyl)-N-(3-methylbutyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for 3-(3-chlorophenyl)-N-(3-methylbutyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is CC(C)CCNC(=O)C1Cc2cc(C(F)(F)F)ccc2N2CCN(c3cccc(Cl)c3)CC12.
What is the InChIKey of 3-(3-chlorophenyl)-N-(3-methylbutyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is ZZUMNCRSSZDLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF3N3O/c1-16(2)8-9-30-24(33)21-13-17-12-18(25(27,28)29)6-7-22(17)32-11-10-31(15-23(21)32)20-5-3-4-19(26)14-20/h3-7,12,14,16,21,23H,8-11,13,15H2,1-2H3,(H,30,33).
What are the key properties of 3-(3-chlorophenyl)-N-(3-methylbutyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
3-(3-chlorophenyl)-N-(3-methylbutyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 479.97 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-N-(3-methylbutyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 42803741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).