ethane;(2S)-1-methoxy-2-methylpentane;2-[(1R,4S)-4-(methylamino)cyclopent-2-ene-1-carbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;propane

C28H48F3N3O3 — CID 143085787

About ethane;(2S)-1-methoxy-2-methylpentane;2-[(1R,4S)-4-(methylamino)cyclopent-2-ene-1-carbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;propane

ethane;(2S)-1-methoxy-2-methylpentane;2-[(1R,4S)-4-(methylamino)cyclopent-2-ene-1-carbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;propane (PubChem CID 143085787) has the molecular formula C28H48F3N3O3 and a molecular weight of 531.70 g/mol. Its IUPAC name is ethane;(2S)-1-methoxy-2-methylpentane;2-[(1R,4S)-4-(methylamino)cyclopent-2-ene-1-carbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;propane.

Molecular Properties

• Compound Name: ethane;(2S)-1-methoxy-2-methylpentane;2-[(1R,4S)-4-(methylamino)cyclopent-2-ene-1-carbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;propane
• PubChem CID: 143085787
• Molecular Formula: C28H48F3N3O3
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.36
• IUPAC Name: ethane;(2S)-1-methoxy-2-methylpentane;2-[(1R,4S)-4-(methylamino)cyclopent-2-ene-1-carbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;propane
• SMILES: CC.CCC.CCC[C@H](C)COC.CN[C@@H]1C=C[C@H](C(=O)N2CCn3c(cc(C(F)(F)F)cc3=O)C2)C1
• InChI: InChI=1S/C16H18F3N3O2.C7H16O.C3H8.C2H6/c1-20-12-3-2-10(6-12)15(24)21-4-5-22-13(9-21)7-11(8-14(22)23)16(17,18)19;1-4-5-7(2)6-8-3;1-3-2;1-2/h2-3,7-8,10,12,20H,4-6,9H2,1H3;7H,4-6H2,1-3H3;3H2,1-2H3;1-2H3/t10-,12+;7-;;/m00../s1
• InChIKey: ORPZKKNGDABMTL-QTLZOVHYSA-N
• XLogP: 5.88
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.70
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;(2S)-1-methoxy-2-methylpentane;2-[(1R,4S)-4-(methylamino)cyclopent-2-ene-1-carbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;propane?

The IUPAC name of ethane;(2S)-1-methoxy-2-methylpentane;2-[(1R,4S)-4-(methylamino)cyclopent-2-ene-1-carbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;propane (CID 143085787) is ethane;(2S)-1-methoxy-2-methylpentane;2-[(1R,4S)-4-(methylamino)cyclopent-2-ene-1-carbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;propane.

What is the SMILES notation for ethane;(2S)-1-methoxy-2-methylpentane;2-[(1R,4S)-4-(methylamino)cyclopent-2-ene-1-carbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;propane?

The canonical SMILES for ethane;(2S)-1-methoxy-2-methylpentane;2-[(1R,4S)-4-(methylamino)cyclopent-2-ene-1-carbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;propane is CC.CCC.CCC[C@H](C)COC.CN[C@@H]1C=C[C@H](C(=O)N2CCn3c(cc(C(F)(F)F)cc3=O)C2)C1.

What is the InChIKey of ethane;(2S)-1-methoxy-2-methylpentane;2-[(1R,4S)-4-(methylamino)cyclopent-2-ene-1-carbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;propane?

The InChIKey is ORPZKKNGDABMTL-QTLZOVHYSA-N. The full InChI is InChI=1S/C16H18F3N3O2.C7H16O.C3H8.C2H6/c1-20-12-3-2-10(6-12)15(24)21-4-5-22-13(9-21)7-11(8-14(22)23)16(17,18)19;1-4-5-7(2)6-8-3;1-3-2;1-2/h2-3,7-8,10,12,20H,4-6,9H2,1H3;7H,4-6H2,1-3H3;3H2,1-2H3;1-2H3/t10-,12+;7-;;/m00../s1.

What are the key properties of ethane;(2S)-1-methoxy-2-methylpentane;2-[(1R,4S)-4-(methylamino)cyclopent-2-ene-1-carbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;propane?

ethane;(2S)-1-methoxy-2-methylpentane;2-[(1R,4S)-4-(methylamino)cyclopent-2-ene-1-carbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;propane has a molecular weight of 531.70 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(2S)-1-methoxy-2-methylpentane;2-[(1R,4S)-4-(methylamino)cyclopent-2-ene-1-carbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;propane is sourced from PubChem (CID 143085787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).