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

C23H25F4N3O — CID 93123571

IUPAC(4aS,5S)-3-(4-fluorophenyl)-N-propan-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCC(C)NC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ccc(F)cc3)C[C@H]12
InChIInChI=1S/C23H25F4N3O/c1-14(2)28-22(31)19-12-15-11-16(23(25,26)27)3-8-20(15)30-10-9-29(13-21(19)30)18-6-4-17(24)5-7-18/h3-8,11,14,19,21H,9-10,12-13H2,1-2H3,(H,28,31)/t19-,21+/m0/s1
InChIKeyYRARKSBCNFATOL-PZJWPPBQSA-N
MW435.47 g/mol
LogP4.24
Rot. Bonds3

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

(4aS,5S)-3-(4-fluorophenyl)-N-propan-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 93123571) has the molecular formula C23H25F4N3O and a molecular weight of 435.47 g/mol. Its IUPAC name is (4aS,5S)-3-(4-fluorophenyl)-N-propan-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name(4aS,5S)-3-(4-fluorophenyl)-N-propan-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID93123571
Molecular FormulaC23H25F4N3O
Molecular Weight435.47 g/mol
Exact Mass435.19
IUPAC Name(4aS,5S)-3-(4-fluorophenyl)-N-propan-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCC(C)NC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ccc(F)cc3)C[C@H]12
InChIInChI=1S/C23H25F4N3O/c1-14(2)28-22(31)19-12-15-11-16(23(25,26)27)3-8-20(15)30-10-9-29(13-21(19)30)18-6-4-17(24)5-7-18/h3-8,11,14,19,21H,9-10,12-13H2,1-2H3,(H,28,31)/t19-,21+/m0/s1
InChIKeyYRARKSBCNFATOL-PZJWPPBQSA-N
XLogP4.24
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,5S)-3-(4-fluorophenyl)-N-propan-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,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
(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,5S)-N-(4-fluorophenyl)-3-(4-methylphenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 129427359
(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
(4aR,5S)-3-(4-fluorophenyl)-8-nitro-N-propan-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99732201
(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
(4aS,5S)-N-(4-fluorophenyl)-3-phenyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98624276
(4aS,5R)-N-(4-fluorophenyl)-3-(4-methoxyphenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 129428011
(4aR,5R)-N-[(4-fluorophenyl)methyl]-3-phenyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99728632
(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
(4aS,5S)-N-(2-methylpropyl)-3-phenyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123578
3-(4-chlorophenyl)-N-ethyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42801084

Frequently Asked Questions

What is the IUPAC name of (4aS,5S)-3-(4-fluorophenyl)-N-propan-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of (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) is (4aS,5S)-3-(4-fluorophenyl)-N-propan-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for (4aS,5S)-3-(4-fluorophenyl)-N-propan-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for (4aS,5S)-3-(4-fluorophenyl)-N-propan-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is CC(C)NC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ccc(F)cc3)C[C@H]12.
What is the InChIKey of (4aS,5S)-3-(4-fluorophenyl)-N-propan-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is YRARKSBCNFATOL-PZJWPPBQSA-N. The full InChI is InChI=1S/C23H25F4N3O/c1-14(2)28-22(31)19-12-15-11-16(23(25,26)27)3-8-20(15)30-10-9-29(13-21(19)30)18-6-4-17(24)5-7-18/h3-8,11,14,19,21H,9-10,12-13H2,1-2H3,(H,28,31)/t19-,21+/m0/s1.
What are the key properties of (4aS,5S)-3-(4-fluorophenyl)-N-propan-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
(4aS,5S)-3-(4-fluorophenyl)-N-propan-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 435.47 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S)-3-(4-fluorophenyl)-N-propan-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 93123571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).