N-(2-piperidin-1-ylethyl)-3-pyrimidin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C25H31F3N6O — CID 42803704

IUPACN-(2-piperidin-1-ylethyl)-3-pyrimidin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESO=C(NCCN1CCCCC1)C1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ncccn3)CC12
InChIInChI=1S/C25H31F3N6O/c26-25(27,28)19-5-6-21-18(15-19)16-20(23(35)29-9-12-32-10-2-1-3-11-32)22-17-33(13-14-34(21)22)24-30-7-4-8-31-24/h4-8,15,20,22H,1-3,9-14,16-17H2,(H,29,35)
InChIKeyKAOHDMNSRLKGJQ-UHFFFAOYSA-N
MW488.56 g/mol
LogP2.96
Rot. Bonds5

About N-(2-piperidin-1-ylethyl)-3-pyrimidin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

N-(2-piperidin-1-ylethyl)-3-pyrimidin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 42803704) has the molecular formula C25H31F3N6O and a molecular weight of 488.56 g/mol. Its IUPAC name is N-(2-piperidin-1-ylethyl)-3-pyrimidin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound NameN-(2-piperidin-1-ylethyl)-3-pyrimidin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID42803704
Molecular FormulaC25H31F3N6O
Molecular Weight488.56 g/mol
Exact Mass488.25
IUPAC NameN-(2-piperidin-1-ylethyl)-3-pyrimidin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESO=C(NCCN1CCCCC1)C1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ncccn3)CC12
InChIInChI=1S/C25H31F3N6O/c26-25(27,28)19-5-6-21-18(15-19)16-20(23(35)29-9-12-32-10-2-1-3-11-32)22-17-33(13-14-34(21)22)24-30-7-4-8-31-24/h4-8,15,20,22H,1-3,9-14,16-17H2,(H,29,35)
InChIKeyKAOHDMNSRLKGJQ-UHFFFAOYSA-N
XLogP2.96
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2-piperidin-1-ylethyl)-3-pyrimidin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide with MolForge

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Related Compounds

(4aS,5S)-3-pyrimidin-2-yl-N-(2-thiophen-2-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123529
3-benzyl-N-(2-piperidin-1-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42803695
(4aR,5S)-3-(2-phenylethyl)-N-(2-piperidin-1-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123659
(4aR,5R)-3-(2-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99732734
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
(4aS,5S)-N-(2-morpholin-4-ylethyl)-3-(2-phenylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98624006
(4aS,5S)-3-(2-cyanophenyl)-N-(3-morpholin-4-ylpropyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 129424357
(4aR,5R)-3-pyrazin-2-yl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99732785
(4aS,5S)-3-(furan-2-carbonyl)-N-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98624168
(4aR,5R)-3-(furan-2-carbonyl)-N-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123596
(4aR,5S)-N-(3-morpholin-4-ylpropyl)-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93122972
(4aR,5R)-N-(3-morpholin-4-ylpropyl)-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93122973

Frequently Asked Questions

What is the IUPAC name of N-(2-piperidin-1-ylethyl)-3-pyrimidin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of N-(2-piperidin-1-ylethyl)-3-pyrimidin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 42803704) is N-(2-piperidin-1-ylethyl)-3-pyrimidin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for N-(2-piperidin-1-ylethyl)-3-pyrimidin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for N-(2-piperidin-1-ylethyl)-3-pyrimidin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is O=C(NCCN1CCCCC1)C1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ncccn3)CC12.
What is the InChIKey of N-(2-piperidin-1-ylethyl)-3-pyrimidin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is KAOHDMNSRLKGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N6O/c26-25(27,28)19-5-6-21-18(15-19)16-20(23(35)29-9-12-32-10-2-1-3-11-32)22-17-33(13-14-34(21)22)24-30-7-4-8-31-24/h4-8,15,20,22H,1-3,9-14,16-17H2,(H,29,35).
What are the key properties of N-(2-piperidin-1-ylethyl)-3-pyrimidin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
N-(2-piperidin-1-ylethyl)-3-pyrimidin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 488.56 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-piperidin-1-ylethyl)-3-pyrimidin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 42803704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).