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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[(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
SMILESCCOc1ccc(CNC(=O)N(Cc2ccc(OCc3nccc(OCC(F)(F)F)c3C)c(OC)c2)C2(C)CCNCC2)cc1
InChIInChI=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)
InChIKeyLTFOLPFGRJLZBO-UHFFFAOYSA-N
MW630.71 g/mol
LogP6.17
Rot. Bonds13

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 Name3-[(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 CID156788509
Molecular FormulaC33H41F3N4O5
Molecular Weight630.71 g/mol
Exact Mass630.30
IUPAC Name3-[(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
SMILESCCOc1ccc(CNC(=O)N(Cc2ccc(OCc3nccc(OCC(F)(F)F)c3C)c(OC)c2)C2(C)CCNCC2)cc1
InChIInChI=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)
InChIKeyLTFOLPFGRJLZBO-UHFFFAOYSA-N
XLogP6.17
TPSA94.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.71
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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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).

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