3-[(4-ethoxyphenyl)methyl]-1-[[3-methoxy-4-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]methyl]-1-(4-methylpiperidin-4-yl)urea

C33H41F3N4O5 — CID 156788509

About 3-[(4-ethoxyphenyl)methyl]-1-[[3-methoxy-4-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]methyl]-1-(4-methylpiperidin-4-yl)urea

3-[(4-ethoxyphenyl)methyl]-1-[[3-methoxy-4-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]methyl]-1-(4-methylpiperidin-4-yl)urea (PubChem CID 156788509) has the molecular formula C33H41F3N4O5 and a molecular weight of 630.71 g/mol. Its IUPAC name is 3-[(4-ethoxyphenyl)methyl]-1-[[3-methoxy-4-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]methyl]-1-(4-methylpiperidin-4-yl)urea.

Molecular Properties

• Compound Name: 3-[(4-ethoxyphenyl)methyl]-1-[[3-methoxy-4-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]methyl]-1-(4-methylpiperidin-4-yl)urea
• PubChem CID: 156788509
• Molecular Formula: C33H41F3N4O5
• Molecular Weight: 630.71 g/mol
• Exact Mass: 630.30
• IUPAC Name: 3-[(4-ethoxyphenyl)methyl]-1-[[3-methoxy-4-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]methyl]-1-(4-methylpiperidin-4-yl)urea
• SMILES: CCOc1ccc(CNC(=O)N(Cc2ccc(OCc3nccc(OCC(F)(F)F)c3C)c(OC)c2)C2(C)CCNCC2)cc1
• InChI: InChI=1S/C33H41F3N4O5/c1-5-43-26-9-6-24(7-10-26)19-39-31(41)40(32(3)13-16-37-17-14-32)20-25-8-11-29(30(18-25)42-4)44-21-27-23(2)28(12-15-38-27)45-22-33(34,35)36/h6-12,15,18,37H,5,13-14,16-17,19-22H2,1-4H3,(H,39,41)
• InChIKey: LTFOLPFGRJLZBO-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 94.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.71
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxyphenyl)methyl]-1-[[3-methoxy-4-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]methyl]-1-(4-methylpiperidin-4-yl)urea?

The IUPAC name of 3-[(4-ethoxyphenyl)methyl]-1-[[3-methoxy-4-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]methyl]-1-(4-methylpiperidin-4-yl)urea (CID 156788509) is 3-[(4-ethoxyphenyl)methyl]-1-[[3-methoxy-4-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]methyl]-1-(4-methylpiperidin-4-yl)urea.

What is the SMILES notation for 3-[(4-ethoxyphenyl)methyl]-1-[[3-methoxy-4-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]methyl]-1-(4-methylpiperidin-4-yl)urea?

The canonical SMILES for 3-[(4-ethoxyphenyl)methyl]-1-[[3-methoxy-4-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]methyl]-1-(4-methylpiperidin-4-yl)urea is CCOc1ccc(CNC(=O)N(Cc2ccc(OCc3nccc(OCC(F)(F)F)c3C)c(OC)c2)C2(C)CCNCC2)cc1.

What is the InChIKey of 3-[(4-ethoxyphenyl)methyl]-1-[[3-methoxy-4-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]methyl]-1-(4-methylpiperidin-4-yl)urea?

The InChIKey is LTFOLPFGRJLZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F3N4O5/c1-5-43-26-9-6-24(7-10-26)19-39-31(41)40(32(3)13-16-37-17-14-32)20-25-8-11-29(30(18-25)42-4)44-21-27-23(2)28(12-15-38-27)45-22-33(34,35)36/h6-12,15,18,37H,5,13-14,16-17,19-22H2,1-4H3,(H,39,41).

What are the key properties of 3-[(4-ethoxyphenyl)methyl]-1-[[3-methoxy-4-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]methyl]-1-(4-methylpiperidin-4-yl)urea?

3-[(4-ethoxyphenyl)methyl]-1-[[3-methoxy-4-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]methyl]-1-(4-methylpiperidin-4-yl)urea has a molecular weight of 630.71 g/mol, XLogP of 6.17, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-ethoxyphenyl)methyl]-1-[[3-methoxy-4-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]methyl]-1-(4-methylpiperidin-4-yl)urea is sourced from PubChem (CID 156788509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).