1-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-1-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]-3-[3-(trifluoromethyl)phenyl]urea

C54H38F10N10O6 — CID 89443059

About 1-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-1-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]-3-[3-(trifluoromethyl)phenyl]urea

1-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-1-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 89443059) has the molecular formula C54H38F10N10O6 and a molecular weight of 1112.94 g/mol. Its IUPAC name is 1-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-1-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-1-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 89443059
• Molecular Formula: C54H38F10N10O6
• Molecular Weight: 1112.94 g/mol
• Exact Mass: 1112.28
• IUPAC Name: 1-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-1-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: O=C(c1ccc2ncc(N3CCOCC3)nc2c1)c1cc(N(C(=O)Nc2cccc(C(F)(F)F)c2)N(C(=O)Nc2cccc(C(F)(F)F)c2)c2cc(F)c(F)c(C(=O)c3ccc4ncc(N5CCOCC5)nc4c3)c2)cc(F)c1F
• InChI: InChI=1S/C54H38F10N10O6/c55-39-25-35(23-37(47(39)57)49(75)29-7-9-41-43(19-29)69-45(27-65-41)71-11-15-79-16-12-71)73(51(77)67-33-5-1-3-31(21-33)53(59,60)61)74(52(78)68-34-6-2-4-32(22-34)54(62,63)64)36-24-38(48(58)40(56)26-36)50(76)30-8-10-42-44(20-30)70-46(28-66-42)72-13-17-80-18-14-72/h1-10,19-28H,11-18H2,(H,67,77)(H,68,78)
• InChIKey: KGJWFIFZDRAQSM-UHFFFAOYSA-N
• XLogP: 10.99
• TPSA: 175.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1112.94
LogP ≤ 5	10.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-1-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-1-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]-3-[3-(trifluoromethyl)phenyl]urea (CID 89443059) is 1-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-1-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-1-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-1-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]-3-[3-(trifluoromethyl)phenyl]urea is O=C(c1ccc2ncc(N3CCOCC3)nc2c1)c1cc(N(C(=O)Nc2cccc(C(F)(F)F)c2)N(C(=O)Nc2cccc(C(F)(F)F)c2)c2cc(F)c(F)c(C(=O)c3ccc4ncc(N5CCOCC5)nc4c3)c2)cc(F)c1F.

What is the InChIKey of 1-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-1-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is KGJWFIFZDRAQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38F10N10O6/c55-39-25-35(23-37(47(39)57)49(75)29-7-9-41-43(19-29)69-45(27-65-41)71-11-15-79-16-12-71)73(51(77)67-33-5-1-3-31(21-33)53(59,60)61)74(52(78)68-34-6-2-4-32(22-34)54(62,63)64)36-24-38(48(58)40(56)26-36)50(76)30-8-10-42-44(20-30)70-46(28-66-42)72-13-17-80-18-14-72/h1-10,19-28H,11-18H2,(H,67,77)(H,68,78).

What are the key properties of 1-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-1-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]-3-[3-(trifluoromethyl)phenyl]urea?

1-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-1-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 1112.94 g/mol, XLogP of 10.99, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-1-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 89443059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).