1-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-3-[(3R)-6-oxopiperidin-3-yl]urea

C15H18F3N3O3 — CID 95774172

IUPAC1-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-3-[(3R)-6-oxopiperidin-3-yl]urea
SMILESCc1cc(NC(=O)N[C@@H]2CCC(=O)NC2)ccc1OCC(F)(F)F
InChIInChI=1S/C15H18F3N3O3/c1-9-6-10(2-4-12(9)24-8-15(16,17)18)20-14(23)21-11-3-5-13(22)19-7-11/h2,4,6,11H,3,5,7-8H2,1H3,(H,19,22)(H2,20,21,23)/t11-/m1/s1
InChIKeyMUEJPHPVRSYJKM-LLVKDONJSA-N
MW345.32 g/mol
LogP2.34
Rot. Bonds4

About 1-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-3-[(3R)-6-oxopiperidin-3-yl]urea

1-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-3-[(3R)-6-oxopiperidin-3-yl]urea (PubChem CID 95774172) has the molecular formula C15H18F3N3O3 and a molecular weight of 345.32 g/mol. Its IUPAC name is 1-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-3-[(3R)-6-oxopiperidin-3-yl]urea.

Molecular Properties

Compound Name1-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-3-[(3R)-6-oxopiperidin-3-yl]urea
PubChem CID95774172
Molecular FormulaC15H18F3N3O3
Molecular Weight345.32 g/mol
Exact Mass345.13
IUPAC Name1-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-3-[(3R)-6-oxopiperidin-3-yl]urea
SMILESCc1cc(NC(=O)N[C@@H]2CCC(=O)NC2)ccc1OCC(F)(F)F
InChIInChI=1S/C15H18F3N3O3/c1-9-6-10(2-4-12(9)24-8-15(16,17)18)20-14(23)21-11-3-5-13(22)19-7-11/h2,4,6,11H,3,5,7-8H2,1H3,(H,19,22)(H2,20,21,23)/t11-/m1/s1
InChIKeyMUEJPHPVRSYJKM-LLVKDONJSA-N
XLogP2.34
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-3-[(3R)-6-oxopiperidin-3-yl]urea?
The IUPAC name of 1-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-3-[(3R)-6-oxopiperidin-3-yl]urea (CID 95774172) is 1-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-3-[(3R)-6-oxopiperidin-3-yl]urea.
What is the SMILES notation for 1-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-3-[(3R)-6-oxopiperidin-3-yl]urea?
The canonical SMILES for 1-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-3-[(3R)-6-oxopiperidin-3-yl]urea is Cc1cc(NC(=O)N[C@@H]2CCC(=O)NC2)ccc1OCC(F)(F)F.
What is the InChIKey of 1-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-3-[(3R)-6-oxopiperidin-3-yl]urea?
The InChIKey is MUEJPHPVRSYJKM-LLVKDONJSA-N. The full InChI is InChI=1S/C15H18F3N3O3/c1-9-6-10(2-4-12(9)24-8-15(16,17)18)20-14(23)21-11-3-5-13(22)19-7-11/h2,4,6,11H,3,5,7-8H2,1H3,(H,19,22)(H2,20,21,23)/t11-/m1/s1.
What are the key properties of 1-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-3-[(3R)-6-oxopiperidin-3-yl]urea?
1-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-3-[(3R)-6-oxopiperidin-3-yl]urea has a molecular weight of 345.32 g/mol, XLogP of 2.34, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-3-[(3R)-6-oxopiperidin-3-yl]urea is sourced from PubChem (CID 95774172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).