3,3,3-trifluoro-N-[4-[(E)-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]oxynaphthalen-1-yl]propanamide

C28H30F3N5O2S — CID 176963653

About 3,3,3-trifluoro-N-[4-[(E)-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]oxynaphthalen-1-yl]propanamide

3,3,3-trifluoro-N-[4-[(E)-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]oxynaphthalen-1-yl]propanamide (PubChem CID 176963653) has the molecular formula C28H30F3N5O2S and a molecular weight of 557.64 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[4-[(E)-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]oxynaphthalen-1-yl]propanamide.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-N-[4-[(E)-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]oxynaphthalen-1-yl]propanamide
• PubChem CID: 176963653
• Molecular Formula: C28H30F3N5O2S
• Molecular Weight: 557.64 g/mol
• Exact Mass: 557.21
• IUPAC Name: 3,3,3-trifluoro-N-[4-[(E)-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]oxynaphthalen-1-yl]propanamide
• SMILES: C=C(C)S/C(=C(\C)Oc1ccc(NC(=O)CC(F)(F)F)c2ccccc12)c1ccnc(NC2CCCNC2)n1
• InChI: InChI=1S/C28H30F3N5O2S/c1-17(2)39-26(23-12-14-33-27(36-23)34-19-7-6-13-32-16-19)18(3)38-24-11-10-22(20-8-4-5-9-21(20)24)35-25(37)15-28(29,30)31/h4-5,8-12,14,19,32H,1,6-7,13,15-16H2,2-3H3,(H,35,37)(H,33,34,36)/b26-18+
• InChIKey: AJKNRPNQEQXNHL-NLRVBDNBSA-N
• XLogP: 6.72
• TPSA: 88.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.64
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[4-[(E)-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]oxynaphthalen-1-yl]propanamide?

The IUPAC name of 3,3,3-trifluoro-N-[4-[(E)-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]oxynaphthalen-1-yl]propanamide (CID 176963653) is 3,3,3-trifluoro-N-[4-[(E)-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]oxynaphthalen-1-yl]propanamide.

What is the SMILES notation for 3,3,3-trifluoro-N-[4-[(E)-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]oxynaphthalen-1-yl]propanamide?

The canonical SMILES for 3,3,3-trifluoro-N-[4-[(E)-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]oxynaphthalen-1-yl]propanamide is C=C(C)S/C(=C(\C)Oc1ccc(NC(=O)CC(F)(F)F)c2ccccc12)c1ccnc(NC2CCCNC2)n1.

What is the InChIKey of 3,3,3-trifluoro-N-[4-[(E)-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]oxynaphthalen-1-yl]propanamide?

The InChIKey is AJKNRPNQEQXNHL-NLRVBDNBSA-N. The full InChI is InChI=1S/C28H30F3N5O2S/c1-17(2)39-26(23-12-14-33-27(36-23)34-19-7-6-13-32-16-19)18(3)38-24-11-10-22(20-8-4-5-9-21(20)24)35-25(37)15-28(29,30)31/h4-5,8-12,14,19,32H,1,6-7,13,15-16H2,2-3H3,(H,35,37)(H,33,34,36)/b26-18+.

What are the key properties of 3,3,3-trifluoro-N-[4-[(E)-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]oxynaphthalen-1-yl]propanamide?

3,3,3-trifluoro-N-[4-[(E)-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]oxynaphthalen-1-yl]propanamide has a molecular weight of 557.64 g/mol, XLogP of 6.72, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-N-[4-[(E)-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]oxynaphthalen-1-yl]propanamide is sourced from PubChem (CID 176963653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).