(3Z)-1-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea

C32H32F4N6O3S — CID 90438730

About (3Z)-1-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea

(3Z)-1-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea (PubChem CID 90438730) has the molecular formula C32H32F4N6O3S and a molecular weight of 656.71 g/mol. Its IUPAC name is (3Z)-1-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea.

Molecular Properties

• Compound Name: (3Z)-1-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea
• PubChem CID: 90438730
• Molecular Formula: C32H32F4N6O3S
• Molecular Weight: 656.71 g/mol
• Exact Mass: 656.22
• IUPAC Name: (3Z)-1-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea
• SMILES: COc1ccc(C(C)C)c(N2CCCS/C2=N\C(=O)NCC(F)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1
• InChI: InChI=1S/C32H32F4N6O3S/c1-20(2)26-14-13-25(44-3)17-28(26)41-15-4-16-46-31(41)39-30(43)37-18-27(33)21-5-7-22(8-6-21)29-38-19-42(40-29)23-9-11-24(12-10-23)45-32(34,35)36/h5-14,17,19-20,27H,4,15-16,18H2,1-3H3,(H,37,43)/b39-31-
• InChIKey: LVXDQRZGMIMNLH-RZLPTWENSA-N
• XLogP: 7.68
• TPSA: 93.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.71
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea?

The IUPAC name of (3Z)-1-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea (CID 90438730) is (3Z)-1-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea.

What is the SMILES notation for (3Z)-1-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea?

The canonical SMILES for (3Z)-1-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea is COc1ccc(C(C)C)c(N2CCCS/C2=N\C(=O)NCC(F)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1.

What is the InChIKey of (3Z)-1-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea?

The InChIKey is LVXDQRZGMIMNLH-RZLPTWENSA-N. The full InChI is InChI=1S/C32H32F4N6O3S/c1-20(2)26-14-13-25(44-3)17-28(26)41-15-4-16-46-31(41)39-30(43)37-18-27(33)21-5-7-22(8-6-21)29-38-19-42(40-29)23-9-11-24(12-10-23)45-32(34,35)36/h5-14,17,19-20,27H,4,15-16,18H2,1-3H3,(H,37,43)/b39-31-.

What are the key properties of (3Z)-1-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea?

(3Z)-1-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea has a molecular weight of 656.71 g/mol, XLogP of 7.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-1-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea is sourced from PubChem (CID 90438730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).