3-amino-1-[(3Z)-3-[amino-(4-methoxy-3-pyridinyl)methylidene]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

C23H25F6N5O2 — CID 143807503

About 3-amino-1-[(3Z)-3-[amino-(4-methoxy-3-pyridinyl)methylidene]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

3-amino-1-[(3Z)-3-[amino-(4-methoxy-3-pyridinyl)methylidene]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 143807503) has the molecular formula C23H25F6N5O2 and a molecular weight of 517.47 g/mol. Its IUPAC name is 3-amino-1-[(3Z)-3-[amino-(4-methoxy-3-pyridinyl)methylidene]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

• Compound Name: 3-amino-1-[(3Z)-3-[amino-(4-methoxy-3-pyridinyl)methylidene]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
• PubChem CID: 143807503
• Molecular Formula: C23H25F6N5O2
• Molecular Weight: 517.47 g/mol
• Exact Mass: 517.19
• IUPAC Name: 3-amino-1-[(3Z)-3-[amino-(4-methoxy-3-pyridinyl)methylidene]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
• SMILES: COc1ccncc1/C(N)=C1\CN(C(=O)CC(N)Cc2cc(F)c(F)cc2F)CCN1CC(F)(F)F
• InChI: InChI=1S/C23H25F6N5O2/c1-36-20-2-3-32-10-15(20)22(31)19-11-33(4-5-34(19)12-23(27,28)29)21(35)8-14(30)6-13-7-17(25)18(26)9-16(13)24/h2-3,7,9-10,14H,4-6,8,11-12,30-31H2,1H3/b22-19-
• InChIKey: ABAPMWXNDIRDEX-QOCHGBHMSA-N
• XLogP: 2.80
• TPSA: 97.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.47
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(3Z)-3-[amino-(4-methoxy-3-pyridinyl)methylidene]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?

The IUPAC name of 3-amino-1-[(3Z)-3-[amino-(4-methoxy-3-pyridinyl)methylidene]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 143807503) is 3-amino-1-[(3Z)-3-[amino-(4-methoxy-3-pyridinyl)methylidene]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

What is the SMILES notation for 3-amino-1-[(3Z)-3-[amino-(4-methoxy-3-pyridinyl)methylidene]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?

The canonical SMILES for 3-amino-1-[(3Z)-3-[amino-(4-methoxy-3-pyridinyl)methylidene]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is COc1ccncc1/C(N)=C1\CN(C(=O)CC(N)Cc2cc(F)c(F)cc2F)CCN1CC(F)(F)F.

What is the InChIKey of 3-amino-1-[(3Z)-3-[amino-(4-methoxy-3-pyridinyl)methylidene]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?

The InChIKey is ABAPMWXNDIRDEX-QOCHGBHMSA-N. The full InChI is InChI=1S/C23H25F6N5O2/c1-36-20-2-3-32-10-15(20)22(31)19-11-33(4-5-34(19)12-23(27,28)29)21(35)8-14(30)6-13-7-17(25)18(26)9-16(13)24/h2-3,7,9-10,14H,4-6,8,11-12,30-31H2,1H3/b22-19-.

What are the key properties of 3-amino-1-[(3Z)-3-[amino-(4-methoxy-3-pyridinyl)methylidene]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?

3-amino-1-[(3Z)-3-[amino-(4-methoxy-3-pyridinyl)methylidene]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 517.47 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-1-[(3Z)-3-[amino-(4-methoxy-3-pyridinyl)methylidene]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 143807503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).