1-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]-1-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]-N-(pyridin-4-ylcarbamoyl)anilino]-3-pyrimidin-4-ylurea

C55H51F14N9O4 — CID 123988686

About 1-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]-1-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]-N-(pyridin-4-ylcarbamoyl)anilino]-3-pyrimidin-4-ylurea

1-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]-1-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]-N-(pyridin-4-ylcarbamoyl)anilino]-3-pyrimidin-4-ylurea (PubChem CID 123988686) has the molecular formula C55H51F14N9O4 and a molecular weight of 1168.04 g/mol. Its IUPAC name is 1-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]-1-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]-N-(pyridin-4-ylcarbamoyl)anilino]-3-pyrimidin-4-ylurea.

Molecular Properties

• Compound Name: 1-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]-1-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]-N-(pyridin-4-ylcarbamoyl)anilino]-3-pyrimidin-4-ylurea
• PubChem CID: 123988686
• Molecular Formula: C55H51F14N9O4
• Molecular Weight: 1168.04 g/mol
• Exact Mass: 1167.38
• IUPAC Name: 1-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]-1-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]-N-(pyridin-4-ylcarbamoyl)anilino]-3-pyrimidin-4-ylurea
• SMILES: O=C(Nc1ccncc1)N(c1ccc(CC2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1F)N(C(=O)Nc1ccncn1)c1ccc(CC2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1F
• InChI: InChI=1S/C55H51F14N9O4/c56-43-29-38(27-34-16-23-75(24-17-34)31-36-1-7-40(8-2-36)50(81,52(58,59)60)53(61,62)63)5-11-45(43)77(48(79)73-42-13-20-70-21-14-42)78(49(80)74-47-15-22-71-33-72-47)46-12-6-39(30-44(46)57)28-35-18-25-76(26-19-35)32-37-3-9-41(10-4-37)51(82,54(64,65)66)55(67,68)69/h1-15,20-22,29-30,33-35,81-82H,16-19,23-28,31-32H2,(H,70,73,79)(H,71,72,74,80)
• InChIKey: POXKYKRKPDHUES-UHFFFAOYSA-N
• XLogP: 12.38
• TPSA: 150.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1168.04
LogP ≤ 5	12.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]-1-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]-N-(pyridin-4-ylcarbamoyl)anilino]-3-pyrimidin-4-ylurea?

The IUPAC name of 1-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]-1-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]-N-(pyridin-4-ylcarbamoyl)anilino]-3-pyrimidin-4-ylurea (CID 123988686) is 1-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]-1-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]-N-(pyridin-4-ylcarbamoyl)anilino]-3-pyrimidin-4-ylurea.

What is the SMILES notation for 1-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]-1-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]-N-(pyridin-4-ylcarbamoyl)anilino]-3-pyrimidin-4-ylurea?

The canonical SMILES for 1-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]-1-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]-N-(pyridin-4-ylcarbamoyl)anilino]-3-pyrimidin-4-ylurea is O=C(Nc1ccncc1)N(c1ccc(CC2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1F)N(C(=O)Nc1ccncn1)c1ccc(CC2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1F.

What is the InChIKey of 1-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]-1-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]-N-(pyridin-4-ylcarbamoyl)anilino]-3-pyrimidin-4-ylurea?

The InChIKey is POXKYKRKPDHUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H51F14N9O4/c56-43-29-38(27-34-16-23-75(24-17-34)31-36-1-7-40(8-2-36)50(81,52(58,59)60)53(61,62)63)5-11-45(43)77(48(79)73-42-13-20-70-21-14-42)78(49(80)74-47-15-22-71-33-72-47)46-12-6-39(30-44(46)57)28-35-18-25-76(26-19-35)32-37-3-9-41(10-4-37)51(82,54(64,65)66)55(67,68)69/h1-15,20-22,29-30,33-35,81-82H,16-19,23-28,31-32H2,(H,70,73,79)(H,71,72,74,80).

What are the key properties of 1-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]-1-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]-N-(pyridin-4-ylcarbamoyl)anilino]-3-pyrimidin-4-ylurea?

1-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]-1-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]-N-(pyridin-4-ylcarbamoyl)anilino]-3-pyrimidin-4-ylurea has a molecular weight of 1168.04 g/mol, XLogP of 12.38, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]-1-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]-N-(pyridin-4-ylcarbamoyl)anilino]-3-pyrimidin-4-ylurea is sourced from PubChem (CID 123988686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).