3-(5-chloro-2-pyridinyl)-1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea

C21H22ClF3N4O3 — CID 11408810

IUPAC3-(5-chloro-2-pyridinyl)-1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea
SMILESCCCc1c(OCCCN(C)C(=O)Nc2ccc(Cl)cn2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C21H22ClF3N4O3/c1-3-5-14-16(8-7-15-18(14)32-28-19(15)21(23,24)25)31-11-4-10-29(2)20(30)27-17-9-6-13(22)12-26-17/h6-9,12H,3-5,10-11H2,1-2H3,(H,26,27,30)
InChIKeyOVRZKNOQCZXECP-UHFFFAOYSA-N
MW470.88 g/mol
LogP5.78
Rot. Bonds8

About 3-(5-chloro-2-pyridinyl)-1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea

3-(5-chloro-2-pyridinyl)-1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea (PubChem CID 11408810) has the molecular formula C21H22ClF3N4O3 and a molecular weight of 470.88 g/mol. Its IUPAC name is 3-(5-chloro-2-pyridinyl)-1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea.

Molecular Properties

Compound Name3-(5-chloro-2-pyridinyl)-1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea
PubChem CID11408810
Molecular FormulaC21H22ClF3N4O3
Molecular Weight470.88 g/mol
Exact Mass470.13
IUPAC Name3-(5-chloro-2-pyridinyl)-1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea
SMILESCCCc1c(OCCCN(C)C(=O)Nc2ccc(Cl)cn2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C21H22ClF3N4O3/c1-3-5-14-16(8-7-15-18(14)32-28-19(15)21(23,24)25)31-11-4-10-29(2)20(30)27-17-9-6-13(22)12-26-17/h6-9,12H,3-5,10-11H2,1-2H3,(H,26,27,30)
InChIKeyOVRZKNOQCZXECP-UHFFFAOYSA-N
XLogP5.78
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.88
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Sms2-IN-2
CID 134813905
2-(5-(Methyl(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxazol-6-yloxy)propyl)amino)pyrazin-2-yl)acetic acid
CID 11503359
2-(6-(Methyl(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxazol-6-yloxy)propyl)amino)pyridin-3-yl)acetic acid
CID 11619338
4-[(2-chlorophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine
CID 139409692
4-[(3-chlorophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine
CID 139409693
4-[(4-chlorophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine
CID 139391357
N-pyridin-3-yl-4-[[4-(trifluoromethoxy)phenyl]methoxy]-1,2-benzoxazol-3-amine
CID 139409733
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide
CID 16285221
3-[3-[[7-Propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyrimidin-2-yl-1,3-diazinane-2,4-dione
CID 10005243
N-Methyl-N-(4-pyridyl) 4-{[7-propyl-3-(trifluromethyl)-1,2-benzisoxazol-6-yl]oxy}butyramide
CID 10216509
3-[3-[[7-Propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyrimidin-5-yl-1,3-diazinane-2,4-dione
CID 10254435
3-[3-[[7-Propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyridin-2-yl-1,3-diazinane-2,4-dione
CID 10480097

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-pyridinyl)-1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea?
The IUPAC name of 3-(5-chloro-2-pyridinyl)-1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea (CID 11408810) is 3-(5-chloro-2-pyridinyl)-1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea.
What is the SMILES notation for 3-(5-chloro-2-pyridinyl)-1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea?
The canonical SMILES for 3-(5-chloro-2-pyridinyl)-1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea is CCCc1c(OCCCN(C)C(=O)Nc2ccc(Cl)cn2)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of 3-(5-chloro-2-pyridinyl)-1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea?
The InChIKey is OVRZKNOQCZXECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N4O3/c1-3-5-14-16(8-7-15-18(14)32-28-19(15)21(23,24)25)31-11-4-10-29(2)20(30)27-17-9-6-13(22)12-26-17/h6-9,12H,3-5,10-11H2,1-2H3,(H,26,27,30).
What are the key properties of 3-(5-chloro-2-pyridinyl)-1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea?
3-(5-chloro-2-pyridinyl)-1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea has a molecular weight of 470.88 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-pyridinyl)-1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea is sourced from PubChem (CID 11408810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).