[4-[4,4-difluoro-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-3-methylphenyl]-piperidin-1-ylmethanone;1-[1-[1-(2-fluoroethyl)piperidin-4-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione

C48H60F3N9O4 — CID 176562807

About [4-[4,4-difluoro-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-3-methylphenyl]-piperidin-1-ylmethanone;1-[1-[1-(2-fluoroethyl)piperidin-4-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione

[4-[4,4-difluoro-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-3-methylphenyl]-piperidin-1-ylmethanone;1-[1-[1-(2-fluoroethyl)piperidin-4-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione (PubChem CID 176562807) has the molecular formula C48H60F3N9O4 and a molecular weight of 884.06 g/mol. Its IUPAC name is [4-[4,4-difluoro-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-3-methylphenyl]-piperidin-1-ylmethanone;1-[1-[1-(2-fluoroethyl)piperidin-4-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: [4-[4,4-difluoro-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-3-methylphenyl]-piperidin-1-ylmethanone;1-[1-[1-(2-fluoroethyl)piperidin-4-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 176562807
• Molecular Formula: C48H60F3N9O4
• Molecular Weight: 884.06 g/mol
• Exact Mass: 883.47
• IUPAC Name: [4-[4,4-difluoro-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-3-methylphenyl]-piperidin-1-ylmethanone;1-[1-[1-(2-fluoroethyl)piperidin-4-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione
• SMILES: Cc1cc(C(=O)N2CCCCC2)ccc1C1CN(C(/C=C(\N)c2ccccc2O)=C(N)N)CCC1(F)F.Cc1cn(C2CCN(CCF)CC2)c2ccc(N3CCC(=O)NC3=O)cc12
• InChI: InChI=1S/C28H35F2N5O2.C20H25FN4O2/c1-18-15-19(27(37)34-12-5-2-6-13-34)9-10-20(18)22-17-35(14-11-28(22,29)30)24(26(32)33)16-23(31)21-7-3-4-8-25(21)36;1-14-13-25(15-4-8-23(9-5-15)11-7-21)18-3-2-16(12-17(14)18)24-10-6-19(26)22-20(24)27/h3-4,7-10,15-16,22,36H,2,5-6,11-14,17,31-33H2,1H3;2-3,12-13,15H,4-11H2,1H3,(H,22,26,27)/b23-16-
• InChIKey: KRRHDUICGUPQQP-YGCQTIHHSA-N
• XLogP: 6.84
• TPSA: 179.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.06
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4,4-difluoro-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-3-methylphenyl]-piperidin-1-ylmethanone;1-[1-[1-(2-fluoroethyl)piperidin-4-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of [4-[4,4-difluoro-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-3-methylphenyl]-piperidin-1-ylmethanone;1-[1-[1-(2-fluoroethyl)piperidin-4-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione (CID 176562807) is [4-[4,4-difluoro-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-3-methylphenyl]-piperidin-1-ylmethanone;1-[1-[1-(2-fluoroethyl)piperidin-4-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for [4-[4,4-difluoro-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-3-methylphenyl]-piperidin-1-ylmethanone;1-[1-[1-(2-fluoroethyl)piperidin-4-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for [4-[4,4-difluoro-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-3-methylphenyl]-piperidin-1-ylmethanone;1-[1-[1-(2-fluoroethyl)piperidin-4-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione is Cc1cc(C(=O)N2CCCCC2)ccc1C1CN(C(/C=C(\N)c2ccccc2O)=C(N)N)CCC1(F)F.Cc1cn(C2CCN(CCF)CC2)c2ccc(N3CCC(=O)NC3=O)cc12.

What is the InChIKey of [4-[4,4-difluoro-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-3-methylphenyl]-piperidin-1-ylmethanone;1-[1-[1-(2-fluoroethyl)piperidin-4-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione?

The InChIKey is KRRHDUICGUPQQP-YGCQTIHHSA-N. The full InChI is InChI=1S/C28H35F2N5O2.C20H25FN4O2/c1-18-15-19(27(37)34-12-5-2-6-13-34)9-10-20(18)22-17-35(14-11-28(22,29)30)24(26(32)33)16-23(31)21-7-3-4-8-25(21)36;1-14-13-25(15-4-8-23(9-5-15)11-7-21)18-3-2-16(12-17(14)18)24-10-6-19(26)22-20(24)27/h3-4,7-10,15-16,22,36H,2,5-6,11-14,17,31-33H2,1H3;2-3,12-13,15H,4-11H2,1H3,(H,22,26,27)/b23-16-;.

What are the key properties of [4-[4,4-difluoro-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-3-methylphenyl]-piperidin-1-ylmethanone;1-[1-[1-(2-fluoroethyl)piperidin-4-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione?

[4-[4,4-difluoro-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-3-methylphenyl]-piperidin-1-ylmethanone;1-[1-[1-(2-fluoroethyl)piperidin-4-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione has a molecular weight of 884.06 g/mol, XLogP of 6.84, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4,4-difluoro-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-3-methylphenyl]-piperidin-1-ylmethanone;1-[1-[1-(2-fluoroethyl)piperidin-4-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 176562807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).