(4-amino-3,5-difluorophenyl)-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazin-1-yl]methanone;1-[2,6-difluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-pyridin-4-ylurea

C48H42F16N8O5 — CID 87253516

About (4-amino-3,5-difluorophenyl)-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazin-1-yl]methanone;1-[2,6-difluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-pyridin-4-ylurea

(4-amino-3,5-difluorophenyl)-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazin-1-yl]methanone;1-[2,6-difluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-pyridin-4-ylurea (PubChem CID 87253516) has the molecular formula C48H42F16N8O5 and a molecular weight of 1114.88 g/mol. Its IUPAC name is (4-amino-3,5-difluorophenyl)-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazin-1-yl]methanone;1-[2,6-difluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-pyridin-4-ylurea.

Molecular Properties

• Compound Name: (4-amino-3,5-difluorophenyl)-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazin-1-yl]methanone;1-[2,6-difluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-pyridin-4-ylurea
• PubChem CID: 87253516
• Molecular Formula: C48H42F16N8O5
• Molecular Weight: 1114.88 g/mol
• Exact Mass: 1114.30
• IUPAC Name: (4-amino-3,5-difluorophenyl)-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazin-1-yl]methanone;1-[2,6-difluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-pyridin-4-ylurea
• SMILES: Nc1c(F)cc(C(=O)N2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1F.O=C(Nc1ccncc1)Nc1c(F)cc(C(=O)N2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1F
• InChI: InChI=1S/C27H23F8N5O3.C21H19F8N3O2/c28-20-13-17(14-21(29)22(20)38-24(42)37-19-5-7-36-8-6-19)23(41)40-11-9-39(10-12-40)15-16-1-3-18(4-2-16)25(43,26(30,31)32)27(33,34)35;22-15-9-13(10-16(23)17(15)30)18(33)32-7-5-31(6-8-32)11-12-1-3-14(4-2-12)19(34,20(24,25)26)21(27,28)29/h1-8,13-14,43H,9-12,15H2,(H2,36,37,38,42);1-4,9-10,34H,5-8,11,30H2
• InChIKey: UYHWOTBXJPMGMM-UHFFFAOYSA-N
• XLogP: 9.09
• TPSA: 167.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1114.88
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-amino-3,5-difluorophenyl)-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazin-1-yl]methanone;1-[2,6-difluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-pyridin-4-ylurea?

The IUPAC name of (4-amino-3,5-difluorophenyl)-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazin-1-yl]methanone;1-[2,6-difluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-pyridin-4-ylurea (CID 87253516) is (4-amino-3,5-difluorophenyl)-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazin-1-yl]methanone;1-[2,6-difluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-pyridin-4-ylurea.

What is the SMILES notation for (4-amino-3,5-difluorophenyl)-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazin-1-yl]methanone;1-[2,6-difluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-pyridin-4-ylurea?

The canonical SMILES for (4-amino-3,5-difluorophenyl)-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazin-1-yl]methanone;1-[2,6-difluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-pyridin-4-ylurea is Nc1c(F)cc(C(=O)N2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1F.O=C(Nc1ccncc1)Nc1c(F)cc(C(=O)N2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1F.

What is the InChIKey of (4-amino-3,5-difluorophenyl)-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazin-1-yl]methanone;1-[2,6-difluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-pyridin-4-ylurea?

The InChIKey is UYHWOTBXJPMGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F8N5O3.C21H19F8N3O2/c28-20-13-17(14-21(29)22(20)38-24(42)37-19-5-7-36-8-6-19)23(41)40-11-9-39(10-12-40)15-16-1-3-18(4-2-16)25(43,26(30,31)32)27(33,34)35;22-15-9-13(10-16(23)17(15)30)18(33)32-7-5-31(6-8-32)11-12-1-3-14(4-2-12)19(34,20(24,25)26)21(27,28)29/h1-8,13-14,43H,9-12,15H2,(H2,36,37,38,42);1-4,9-10,34H,5-8,11,30H2.

What are the key properties of (4-amino-3,5-difluorophenyl)-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazin-1-yl]methanone;1-[2,6-difluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-pyridin-4-ylurea?

(4-amino-3,5-difluorophenyl)-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazin-1-yl]methanone;1-[2,6-difluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-pyridin-4-ylurea has a molecular weight of 1114.88 g/mol, XLogP of 9.09, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-amino-3,5-difluorophenyl)-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazin-1-yl]methanone;1-[2,6-difluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-pyridin-4-ylurea is sourced from PubChem (CID 87253516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).