1-[2-[2-[1-(2,2-dimethylpropyl)-2-(trifluoromethyl)azetidin-2-yl]-4-[2-[3-fluoro-4-[[6-methyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-3-pyridinyl]carbamoylamino]phenyl]propyl]phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea

C54H51F10N7O6 — CID 167180799

About 1-[2-[2-[1-(2,2-dimethylpropyl)-2-(trifluoromethyl)azetidin-2-yl]-4-[2-[3-fluoro-4-[[6-methyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-3-pyridinyl]carbamoylamino]phenyl]propyl]phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[2-[2-[1-(2,2-dimethylpropyl)-2-(trifluoromethyl)azetidin-2-yl]-4-[2-[3-fluoro-4-[[6-methyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-3-pyridinyl]carbamoylamino]phenyl]propyl]phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 167180799) has the molecular formula C54H51F10N7O6 and a molecular weight of 1084.02 g/mol. Its IUPAC name is 1-[2-[2-[1-(2,2-dimethylpropyl)-2-(trifluoromethyl)azetidin-2-yl]-4-[2-[3-fluoro-4-[[6-methyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-3-pyridinyl]carbamoylamino]phenyl]propyl]phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-[2-[1-(2,2-dimethylpropyl)-2-(trifluoromethyl)azetidin-2-yl]-4-[2-[3-fluoro-4-[[6-methyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-3-pyridinyl]carbamoylamino]phenyl]propyl]phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
• PubChem CID: 167180799
• Molecular Formula: C54H51F10N7O6
• Molecular Weight: 1084.02 g/mol
• Exact Mass: 1083.37
• IUPAC Name: 1-[2-[2-[1-(2,2-dimethylpropyl)-2-(trifluoromethyl)azetidin-2-yl]-4-[2-[3-fluoro-4-[[6-methyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-3-pyridinyl]carbamoylamino]phenyl]propyl]phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
• SMILES: Cc1ccc(NC(=O)Nc2ccc(C(C)Cc3ccc(Oc4ncccc4NC(=O)Nc4ccc(OC(F)(F)F)cc4)c(C4(C(F)(F)F)CCN4CC(C)(C)C)c3)cc2F)c(Oc2ccccc2C2(C(F)(F)F)CCO2)n1
• InChI: InChI=1S/C54H51F10N7O6/c1-31(34-14-20-40(39(55)29-34)68-48(73)70-42-19-12-32(2)66-46(42)76-43-11-7-6-9-37(43)51(23-26-74-51)53(59,60)61)27-33-13-21-44(38(28-33)50(52(56,57)58)22-25-71(50)30-49(3,4)5)75-45-41(10-8-24-65-45)69-47(72)67-35-15-17-36(18-16-35)77-54(62,63)64/h6-21,24,28-29,31H,22-23,25-27,30H2,1-5H3,(H2,67,69,72)(H2,68,70,73)
• InChIKey: ZEYNSARNPMIYFX-UHFFFAOYSA-N
• XLogP: 14.73
• TPSA: 148.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1084.02
LogP ≤ 5	14.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[1-(2,2-dimethylpropyl)-2-(trifluoromethyl)azetidin-2-yl]-4-[2-[3-fluoro-4-[[6-methyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-3-pyridinyl]carbamoylamino]phenyl]propyl]phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?

The IUPAC name of 1-[2-[2-[1-(2,2-dimethylpropyl)-2-(trifluoromethyl)azetidin-2-yl]-4-[2-[3-fluoro-4-[[6-methyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-3-pyridinyl]carbamoylamino]phenyl]propyl]phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 167180799) is 1-[2-[2-[1-(2,2-dimethylpropyl)-2-(trifluoromethyl)azetidin-2-yl]-4-[2-[3-fluoro-4-[[6-methyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-3-pyridinyl]carbamoylamino]phenyl]propyl]phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea.

What is the SMILES notation for 1-[2-[2-[1-(2,2-dimethylpropyl)-2-(trifluoromethyl)azetidin-2-yl]-4-[2-[3-fluoro-4-[[6-methyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-3-pyridinyl]carbamoylamino]phenyl]propyl]phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?

The canonical SMILES for 1-[2-[2-[1-(2,2-dimethylpropyl)-2-(trifluoromethyl)azetidin-2-yl]-4-[2-[3-fluoro-4-[[6-methyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-3-pyridinyl]carbamoylamino]phenyl]propyl]phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea is Cc1ccc(NC(=O)Nc2ccc(C(C)Cc3ccc(Oc4ncccc4NC(=O)Nc4ccc(OC(F)(F)F)cc4)c(C4(C(F)(F)F)CCN4CC(C)(C)C)c3)cc2F)c(Oc2ccccc2C2(C(F)(F)F)CCO2)n1.

What is the InChIKey of 1-[2-[2-[1-(2,2-dimethylpropyl)-2-(trifluoromethyl)azetidin-2-yl]-4-[2-[3-fluoro-4-[[6-methyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-3-pyridinyl]carbamoylamino]phenyl]propyl]phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?

The InChIKey is ZEYNSARNPMIYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H51F10N7O6/c1-31(34-14-20-40(39(55)29-34)68-48(73)70-42-19-12-32(2)66-46(42)76-43-11-7-6-9-37(43)51(23-26-74-51)53(59,60)61)27-33-13-21-44(38(28-33)50(52(56,57)58)22-25-71(50)30-49(3,4)5)75-45-41(10-8-24-65-45)69-47(72)67-35-15-17-36(18-16-35)77-54(62,63)64/h6-21,24,28-29,31H,22-23,25-27,30H2,1-5H3,(H2,67,69,72)(H2,68,70,73).

What are the key properties of 1-[2-[2-[1-(2,2-dimethylpropyl)-2-(trifluoromethyl)azetidin-2-yl]-4-[2-[3-fluoro-4-[[6-methyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-3-pyridinyl]carbamoylamino]phenyl]propyl]phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?

1-[2-[2-[1-(2,2-dimethylpropyl)-2-(trifluoromethyl)azetidin-2-yl]-4-[2-[3-fluoro-4-[[6-methyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-3-pyridinyl]carbamoylamino]phenyl]propyl]phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 1084.02 g/mol, XLogP of 14.73, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[1-(2,2-dimethylpropyl)-2-(trifluoromethyl)azetidin-2-yl]-4-[2-[3-fluoro-4-[[6-methyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-3-pyridinyl]carbamoylamino]phenyl]propyl]phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 167180799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).