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

C24H28F3N3O — CID 93119381

IUPAC(4aS,5S)-N-[(2S)-butan-2-yl]-3-phenyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCC[C@H](C)NC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ccccc3)C[C@H]12
InChIInChI=1S/C24H28F3N3O/c1-3-16(2)28-23(31)20-14-17-13-18(24(25,26)27)9-10-21(17)30-12-11-29(15-22(20)30)19-7-5-4-6-8-19/h4-10,13,16,20,22H,3,11-12,14-15H2,1-2H3,(H,28,31)/t16-,20-,22+/m0/s1
InChIKeyYRBGWXFFQMQJLW-XUEUYAKLSA-N
MW431.50 g/mol
LogP4.49
Rot. Bonds4

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

(4aS,5S)-N-[(2S)-butan-2-yl]-3-phenyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 93119381) has the molecular formula C24H28F3N3O and a molecular weight of 431.50 g/mol. Its IUPAC name is (4aS,5S)-N-[(2S)-butan-2-yl]-3-phenyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name(4aS,5S)-N-[(2S)-butan-2-yl]-3-phenyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID93119381
Molecular FormulaC24H28F3N3O
Molecular Weight431.50 g/mol
Exact Mass431.22
IUPAC Name(4aS,5S)-N-[(2S)-butan-2-yl]-3-phenyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCC[C@H](C)NC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ccccc3)C[C@H]12
InChIInChI=1S/C24H28F3N3O/c1-3-16(2)28-23(31)20-14-17-13-18(24(25,26)27)9-10-21(17)30-12-11-29(15-22(20)30)19-7-5-4-6-8-19/h4-10,13,16,20,22H,3,11-12,14-15H2,1-2H3,(H,28,31)/t16-,20-,22+/m0/s1
InChIKeyYRBGWXFFQMQJLW-XUEUYAKLSA-N
XLogP4.49
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-(2-methylpropyl)-3-phenyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123578
(4aS,5R)-N-[(2S)-butan-2-yl]-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118889
(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,5S)-N-(4-fluorophenyl)-3-phenyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98624276
(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
(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
3-(4-chlorophenyl)-N-ethyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42801084
N-butan-2-yl-3-(2-morpholin-4-yl-2-oxoethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42801113
(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

Frequently Asked Questions

What is the IUPAC name of (4aS,5S)-N-[(2S)-butan-2-yl]-3-phenyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of (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) is (4aS,5S)-N-[(2S)-butan-2-yl]-3-phenyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for (4aS,5S)-N-[(2S)-butan-2-yl]-3-phenyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for (4aS,5S)-N-[(2S)-butan-2-yl]-3-phenyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is CC[C@H](C)NC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ccccc3)C[C@H]12.
What is the InChIKey of (4aS,5S)-N-[(2S)-butan-2-yl]-3-phenyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is YRBGWXFFQMQJLW-XUEUYAKLSA-N. The full InChI is InChI=1S/C24H28F3N3O/c1-3-16(2)28-23(31)20-14-17-13-18(24(25,26)27)9-10-21(17)30-12-11-29(15-22(20)30)19-7-5-4-6-8-19/h4-10,13,16,20,22H,3,11-12,14-15H2,1-2H3,(H,28,31)/t16-,20-,22+/m0/s1.
What are the key properties of (4aS,5S)-N-[(2S)-butan-2-yl]-3-phenyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
(4aS,5S)-N-[(2S)-butan-2-yl]-3-phenyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 431.50 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S)-N-[(2S)-butan-2-yl]-3-phenyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 93119381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).