1,3-dimethyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-2-ylurea

C22H25F3N4O3 — CID 11775281

IUPAC1,3-dimethyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-2-ylurea
SMILESCCCc1c(OCCCN(C)C(=O)N(C)c2ccccn2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C22H25F3N4O3/c1-4-8-15-17(11-10-16-19(15)32-27-20(16)22(23,24)25)31-14-7-13-28(2)21(30)29(3)18-9-5-6-12-26-18/h5-6,9-12H,4,7-8,13-14H2,1-3H3
InChIKeyNSLOPGRKRXJWAX-UHFFFAOYSA-N
MW450.46 g/mol
LogP5.15
Rot. Bonds8

About 1,3-dimethyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-2-ylurea

1,3-dimethyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-2-ylurea (PubChem CID 11775281) has the molecular formula C22H25F3N4O3 and a molecular weight of 450.46 g/mol. Its IUPAC name is 1,3-dimethyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-2-ylurea.

Molecular Properties

Compound Name1,3-dimethyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-2-ylurea
PubChem CID11775281
Molecular FormulaC22H25F3N4O3
Molecular Weight450.46 g/mol
Exact Mass450.19
IUPAC Name1,3-dimethyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-2-ylurea
SMILESCCCc1c(OCCCN(C)C(=O)N(C)c2ccccn2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C22H25F3N4O3/c1-4-8-15-17(11-10-16-19(15)32-27-20(16)22(23,24)25)31-14-7-13-28(2)21(30)29(3)18-9-5-6-12-26-18/h5-6,9-12H,4,7-8,13-14H2,1-3H3
InChIKeyNSLOPGRKRXJWAX-UHFFFAOYSA-N
XLogP5.15
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.46
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-2-ylurea?
The IUPAC name of 1,3-dimethyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-2-ylurea (CID 11775281) is 1,3-dimethyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-2-ylurea.
What is the SMILES notation for 1,3-dimethyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-2-ylurea?
The canonical SMILES for 1,3-dimethyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-2-ylurea is CCCc1c(OCCCN(C)C(=O)N(C)c2ccccn2)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of 1,3-dimethyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-2-ylurea?
The InChIKey is NSLOPGRKRXJWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O3/c1-4-8-15-17(11-10-16-19(15)32-27-20(16)22(23,24)25)31-14-7-13-28(2)21(30)29(3)18-9-5-6-12-26-18/h5-6,9-12H,4,7-8,13-14H2,1-3H3.
What are the key properties of 1,3-dimethyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-2-ylurea?
1,3-dimethyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-2-ylurea has a molecular weight of 450.46 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-2-ylurea is sourced from PubChem (CID 11775281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).