(4aR,5S)-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C26H25F2N3O — CID 93123065

IUPAC(4aR,5S)-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESO=C(Nc1ccc(F)cc1)[C@H]1Cc2ccccc2N2CCN(Cc3ccc(F)cc3)C[C@@H]12
InChIInChI=1S/C26H25F2N3O/c27-20-7-5-18(6-8-20)16-30-13-14-31-24-4-2-1-3-19(24)15-23(25(31)17-30)26(32)29-22-11-9-21(28)10-12-22/h1-12,23,25H,13-17H2,(H,29,32)/t23-,25-/m0/s1
InChIKeyUYUUSTHGNKNXCK-ZCYQVOJMSA-N
MW433.50 g/mol
LogP4.47
Rot. Bonds4

About (4aR,5S)-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

(4aR,5S)-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 93123065) has the molecular formula C26H25F2N3O and a molecular weight of 433.50 g/mol. Its IUPAC name is (4aR,5S)-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name(4aR,5S)-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID93123065
Molecular FormulaC26H25F2N3O
Molecular Weight433.50 g/mol
Exact Mass433.20
IUPAC Name(4aR,5S)-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESO=C(Nc1ccc(F)cc1)[C@H]1Cc2ccccc2N2CCN(Cc3ccc(F)cc3)C[C@@H]12
InChIInChI=1S/C26H25F2N3O/c27-20-7-5-18(6-8-20)16-30-13-14-31-24-4-2-1-3-19(24)15-23(25(31)17-30)26(32)29-22-11-9-21(28)10-12-22/h1-12,23,25H,13-17H2,(H,29,32)/t23-,25-/m0/s1
InChIKeyUYUUSTHGNKNXCK-ZCYQVOJMSA-N
XLogP4.47
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4aR,5R)-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123066
(4aS,5S)-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99728740
(4aR,5R)-3-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99732461
(4aR,5R)-3-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99728810
(4aS,5R)-3-[(4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118708
[(4aR,5R)-3-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-thiomorpholin-4-ylmethanone
CID 93119085
[(4aS,5R)-3-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-thiomorpholin-4-ylmethanone
CID 129364877
(4aS,5S)-3-[(4-fluorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119083
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)-N-benzyl-3-[(4-chlorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118665
(4aS,5S)-N-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118962
(4aR,5R)-N-benzyl-3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 100897833

Frequently Asked Questions

What is the IUPAC name of (4aR,5S)-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of (4aR,5S)-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 93123065) is (4aR,5S)-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for (4aR,5S)-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for (4aR,5S)-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is O=C(Nc1ccc(F)cc1)[C@H]1Cc2ccccc2N2CCN(Cc3ccc(F)cc3)C[C@@H]12.
What is the InChIKey of (4aR,5S)-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is UYUUSTHGNKNXCK-ZCYQVOJMSA-N. The full InChI is InChI=1S/C26H25F2N3O/c27-20-7-5-18(6-8-20)16-30-13-14-31-24-4-2-1-3-19(24)15-23(25(31)17-30)26(32)29-22-11-9-21(28)10-12-22/h1-12,23,25H,13-17H2,(H,29,32)/t23-,25-/m0/s1.
What are the key properties of (4aR,5S)-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
(4aR,5S)-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 433.50 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S)-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 93123065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).