(4aR,5S)-3-(2-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C25H27ClF3N3O2 — CID 93123561

IUPAC(4aR,5S)-3-(2-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESO=C(NC[C@@H]1CCCO1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ccccc3Cl)C[C@@H]12
InChIInChI=1S/C25H27ClF3N3O2/c26-20-5-1-2-6-22(20)31-9-10-32-21-8-7-17(25(27,28)29)12-16(21)13-19(23(32)15-31)24(33)30-14-18-4-3-11-34-18/h1-2,5-8,12,18-19,23H,3-4,9-11,13-15H2,(H,30,33)/t18-,19-,23-/m0/s1
InChIKeyDGQATAXIKKMFAA-YDHSSHFGSA-N
MW493.96 g/mol
LogP4.52
Rot. Bonds4

About (4aR,5S)-3-(2-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

(4aR,5S)-3-(2-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 93123561) has the molecular formula C25H27ClF3N3O2 and a molecular weight of 493.96 g/mol. Its IUPAC name is (4aR,5S)-3-(2-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name(4aR,5S)-3-(2-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID93123561
Molecular FormulaC25H27ClF3N3O2
Molecular Weight493.96 g/mol
Exact Mass493.17
IUPAC Name(4aR,5S)-3-(2-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESO=C(NC[C@@H]1CCCO1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ccccc3Cl)C[C@@H]12
InChIInChI=1S/C25H27ClF3N3O2/c26-20-5-1-2-6-22(20)31-9-10-32-21-8-7-17(25(27,28)29)12-16(21)13-19(23(32)15-31)24(33)30-14-18-4-3-11-34-18/h1-2,5-8,12,18-19,23H,3-4,9-11,13-15H2,(H,30,33)/t18-,19-,23-/m0/s1
InChIKeyDGQATAXIKKMFAA-YDHSSHFGSA-N
XLogP4.52
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.96
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,5S)-3-(2-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-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-(2-chlorophenyl)-N-(cyclopropylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98623541
3-(2-chlorophenyl)-N-[(2-fluorophenyl)methyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42801190
(4aS,5S)-N-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenoxyethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98624066
(4aS,5S)-3-(2-chlorophenyl)-N-cyclohexyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98624034
3-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42803509
(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,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
3-(4-chlorophenyl)-N-ethyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42801084
(4aS,5R)-3-(2-methoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98383407
(4aS,5S)-N-(2-methylpropyl)-3-phenyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123578
(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
(4aS,5S)-N-benzyl-8-(trifluoromethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
CID 99732433

Frequently Asked Questions

What is the IUPAC name of (4aR,5S)-3-(2-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of (4aR,5S)-3-(2-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 93123561) is (4aR,5S)-3-(2-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for (4aR,5S)-3-(2-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for (4aR,5S)-3-(2-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is O=C(NC[C@@H]1CCCO1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ccccc3Cl)C[C@@H]12.
What is the InChIKey of (4aR,5S)-3-(2-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is DGQATAXIKKMFAA-YDHSSHFGSA-N. The full InChI is InChI=1S/C25H27ClF3N3O2/c26-20-5-1-2-6-22(20)31-9-10-32-21-8-7-17(25(27,28)29)12-16(21)13-19(23(32)15-31)24(33)30-14-18-4-3-11-34-18/h1-2,5-8,12,18-19,23H,3-4,9-11,13-15H2,(H,30,33)/t18-,19-,23-/m0/s1.
What are the key properties of (4aR,5S)-3-(2-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
(4aR,5S)-3-(2-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 493.96 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S)-3-(2-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 93123561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).