1-[4-[[5-[3-(4-amino-4-methylpiperidin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

C34H35ClF3N5O5 — CID 139405796

About 1-[4-[[5-[3-(4-amino-4-methylpiperidin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

1-[4-[[5-[3-(4-amino-4-methylpiperidin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 139405796) has the molecular formula C34H35ClF3N5O5 and a molecular weight of 686.13 g/mol. Its IUPAC name is 1-[4-[[5-[3-(4-amino-4-methylpiperidin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[[5-[3-(4-amino-4-methylpiperidin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 139405796
• Molecular Formula: C34H35ClF3N5O5
• Molecular Weight: 686.13 g/mol
• Exact Mass: 685.23
• IUPAC Name: 1-[4-[[5-[3-(4-amino-4-methylpiperidin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
• SMILES: CC1(N)CCN(CCCOc2cc3nccc(Oc4ccc(NC(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)cc4)c3c3c2OCCO3)CC1
• InChI: InChI=1S/C34H35ClF3N5O5/c1-33(39)10-14-43(15-11-33)13-2-16-45-28-20-26-29(31-30(28)46-17-18-47-31)27(9-12-40-26)48-23-6-3-21(4-7-23)41-32(44)42-22-5-8-25(35)24(19-22)34(36,37)38/h3-9,12,19-20H,2,10-11,13-18,39H2,1H3,(H2,41,42,44)
• InChIKey: UFPBRYDCMUTGSP-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 120.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.13
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-[3-(4-amino-4-methylpiperidin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-[[5-[3-(4-amino-4-methylpiperidin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 139405796) is 1-[4-[[5-[3-(4-amino-4-methylpiperidin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[4-[[5-[3-(4-amino-4-methylpiperidin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[4-[[5-[3-(4-amino-4-methylpiperidin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is CC1(N)CCN(CCCOc2cc3nccc(Oc4ccc(NC(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)cc4)c3c3c2OCCO3)CC1.

What is the InChIKey of 1-[4-[[5-[3-(4-amino-4-methylpiperidin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?

The InChIKey is UFPBRYDCMUTGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClF3N5O5/c1-33(39)10-14-43(15-11-33)13-2-16-45-28-20-26-29(31-30(28)46-17-18-47-31)27(9-12-40-26)48-23-6-3-21(4-7-23)41-32(44)42-22-5-8-25(35)24(19-22)34(36,37)38/h3-9,12,19-20H,2,10-11,13-18,39H2,1H3,(H2,41,42,44).

What are the key properties of 1-[4-[[5-[3-(4-amino-4-methylpiperidin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?

1-[4-[[5-[3-(4-amino-4-methylpiperidin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 686.13 g/mol, XLogP of 7.70, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[5-[3-(4-amino-4-methylpiperidin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 139405796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).