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

C24H25ClF3N3O — CID 99730624

IUPAC(4aR,5S)-3-[(4-chlorophenyl)methyl]-N-prop-2-enyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESC=CCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(Cc3ccc(Cl)cc3)C[C@@H]12
InChIInChI=1S/C24H25ClF3N3O/c1-2-9-29-23(32)20-13-17-12-18(24(26,27)28)5-8-21(17)31-11-10-30(15-22(20)31)14-16-3-6-19(25)7-4-16/h2-8,12,20,22H,1,9-11,13-15H2,(H,29,32)/t20-,22-/m0/s1
InChIKeyMOIGOBBSAICLMG-UNMCSNQZSA-N
MW463.93 g/mol
LogP4.52
Rot. Bonds5

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

(4aR,5S)-3-[(4-chlorophenyl)methyl]-N-prop-2-enyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 99730624) has the molecular formula C24H25ClF3N3O and a molecular weight of 463.93 g/mol. Its IUPAC name is (4aR,5S)-3-[(4-chlorophenyl)methyl]-N-prop-2-enyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name(4aR,5S)-3-[(4-chlorophenyl)methyl]-N-prop-2-enyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID99730624
Molecular FormulaC24H25ClF3N3O
Molecular Weight463.93 g/mol
Exact Mass463.16
IUPAC Name(4aR,5S)-3-[(4-chlorophenyl)methyl]-N-prop-2-enyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESC=CCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(Cc3ccc(Cl)cc3)C[C@@H]12
InChIInChI=1S/C24H25ClF3N3O/c1-2-9-29-23(32)20-13-17-12-18(24(26,27)28)5-8-21(17)31-11-10-30(15-22(20)31)14-16-3-6-19(25)7-4-16/h2-8,12,20,22H,1,9-11,13-15H2,(H,29,32)/t20-,22-/m0/s1
InChIKeyMOIGOBBSAICLMG-UNMCSNQZSA-N
XLogP4.52
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.93
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4aS,5R)-3-benzyl-N-prop-2-enyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119732
(4aS,5R)-3-[(4-chlorophenyl)methyl]-N-ethyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119417
(4aS,5R)-N-[2-(dimethylamino)ethyl]-3-[(4-fluorophenyl)methyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119458
(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
3-benzyl-N-(2-piperidin-1-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42803695
(4aS,5R)-3-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119446
(4aS,5S)-3-benzyl-N-(3-methoxypropyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123508
3-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42803692
(4aS,5S)-3-benzyl-N-cyclohexyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98624140
3-(4-chlorophenyl)-N-ethyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42801084
(4aS,5R)-N-benzyl-3-[(4-chlorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118665
(4aS,5R)-3-[(4-chlorophenyl)methyl]-N-(cyclopropylmethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98754810

Frequently Asked Questions

What is the IUPAC name of (4aR,5S)-3-[(4-chlorophenyl)methyl]-N-prop-2-enyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of (4aR,5S)-3-[(4-chlorophenyl)methyl]-N-prop-2-enyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 99730624) is (4aR,5S)-3-[(4-chlorophenyl)methyl]-N-prop-2-enyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for (4aR,5S)-3-[(4-chlorophenyl)methyl]-N-prop-2-enyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for (4aR,5S)-3-[(4-chlorophenyl)methyl]-N-prop-2-enyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is C=CCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(Cc3ccc(Cl)cc3)C[C@@H]12.
What is the InChIKey of (4aR,5S)-3-[(4-chlorophenyl)methyl]-N-prop-2-enyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is MOIGOBBSAICLMG-UNMCSNQZSA-N. The full InChI is InChI=1S/C24H25ClF3N3O/c1-2-9-29-23(32)20-13-17-12-18(24(26,27)28)5-8-21(17)31-11-10-30(15-22(20)31)14-16-3-6-19(25)7-4-16/h2-8,12,20,22H,1,9-11,13-15H2,(H,29,32)/t20-,22-/m0/s1.
What are the key properties of (4aR,5S)-3-[(4-chlorophenyl)methyl]-N-prop-2-enyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
(4aR,5S)-3-[(4-chlorophenyl)methyl]-N-prop-2-enyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 463.93 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S)-3-[(4-chlorophenyl)methyl]-N-prop-2-enyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 99730624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).