1-[(2-cyclopropyl-1,3-oxazol-4-yl)methyl]-1-[[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(1-methylpiperidin-4-yl)urea

C23H28F4N4O3 — CID 171051029

IUPAC1-[(2-cyclopropyl-1,3-oxazol-4-yl)methyl]-1-[[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(1-methylpiperidin-4-yl)urea
SMILESCN1CCC(NC(=O)N(Cc2coc(C3CC3)n2)Cc2ccc(OCC(F)(F)F)cc2F)CC1
InChIInChI=1S/C23H28F4N4O3/c1-30-8-6-17(7-9-30)29-22(32)31(12-18-13-33-21(28-18)15-2-3-15)11-16-4-5-19(10-20(16)24)34-14-23(25,26)27/h4-5,10,13,15,17H,2-3,6-9,11-12,14H2,1H3,(H,29,32)
InChIKeyFFRJBIHKPXZUFB-UHFFFAOYSA-N
MW484.49 g/mol
LogP4.44
Rot. Bonds8

About 1-[(2-cyclopropyl-1,3-oxazol-4-yl)methyl]-1-[[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(1-methylpiperidin-4-yl)urea

1-[(2-cyclopropyl-1,3-oxazol-4-yl)methyl]-1-[[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(1-methylpiperidin-4-yl)urea (PubChem CID 171051029) has the molecular formula C23H28F4N4O3 and a molecular weight of 484.49 g/mol. Its IUPAC name is 1-[(2-cyclopropyl-1,3-oxazol-4-yl)methyl]-1-[[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(1-methylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-[(2-cyclopropyl-1,3-oxazol-4-yl)methyl]-1-[[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(1-methylpiperidin-4-yl)urea
PubChem CID171051029
Molecular FormulaC23H28F4N4O3
Molecular Weight484.49 g/mol
Exact Mass484.21
IUPAC Name1-[(2-cyclopropyl-1,3-oxazol-4-yl)methyl]-1-[[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(1-methylpiperidin-4-yl)urea
SMILESCN1CCC(NC(=O)N(Cc2coc(C3CC3)n2)Cc2ccc(OCC(F)(F)F)cc2F)CC1
InChIInChI=1S/C23H28F4N4O3/c1-30-8-6-17(7-9-30)29-22(32)31(12-18-13-33-21(28-18)15-2-3-15)11-16-4-5-19(10-20(16)24)34-14-23(25,26)27/h4-5,10,13,15,17H,2-3,6-9,11-12,14H2,1H3,(H,29,32)
InChIKeyFFRJBIHKPXZUFB-UHFFFAOYSA-N
XLogP4.44
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.49
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyclopropyl-1,3-oxazol-4-yl)methyl]-1-[[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(1-methylpiperidin-4-yl)urea?
The IUPAC name of 1-[(2-cyclopropyl-1,3-oxazol-4-yl)methyl]-1-[[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(1-methylpiperidin-4-yl)urea (CID 171051029) is 1-[(2-cyclopropyl-1,3-oxazol-4-yl)methyl]-1-[[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(1-methylpiperidin-4-yl)urea.
What is the SMILES notation for 1-[(2-cyclopropyl-1,3-oxazol-4-yl)methyl]-1-[[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(1-methylpiperidin-4-yl)urea?
The canonical SMILES for 1-[(2-cyclopropyl-1,3-oxazol-4-yl)methyl]-1-[[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(1-methylpiperidin-4-yl)urea is CN1CCC(NC(=O)N(Cc2coc(C3CC3)n2)Cc2ccc(OCC(F)(F)F)cc2F)CC1.
What is the InChIKey of 1-[(2-cyclopropyl-1,3-oxazol-4-yl)methyl]-1-[[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(1-methylpiperidin-4-yl)urea?
The InChIKey is FFRJBIHKPXZUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F4N4O3/c1-30-8-6-17(7-9-30)29-22(32)31(12-18-13-33-21(28-18)15-2-3-15)11-16-4-5-19(10-20(16)24)34-14-23(25,26)27/h4-5,10,13,15,17H,2-3,6-9,11-12,14H2,1H3,(H,29,32).
What are the key properties of 1-[(2-cyclopropyl-1,3-oxazol-4-yl)methyl]-1-[[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(1-methylpiperidin-4-yl)urea?
1-[(2-cyclopropyl-1,3-oxazol-4-yl)methyl]-1-[[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(1-methylpiperidin-4-yl)urea has a molecular weight of 484.49 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyclopropyl-1,3-oxazol-4-yl)methyl]-1-[[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(1-methylpiperidin-4-yl)urea is sourced from PubChem (CID 171051029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).