1-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[(2R)-2-hydroxy-2-methylbutyl]urea

C15H18F3N3O3 — CID 95168025

IUPAC1-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[(2R)-2-hydroxy-2-methylbutyl]urea
SMILESCC[C@@](C)(O)CNC(=O)Nc1ccc(OCC(F)(F)F)c(C#N)c1
InChIInChI=1S/C15H18F3N3O3/c1-3-14(2,23)8-20-13(22)21-11-4-5-12(10(6-11)7-19)24-9-15(16,17)18/h4-6,23H,3,8-9H2,1-2H3,(H2,20,21,22)/t14-/m1/s1
InChIKeyMINIDQXKSRBANV-CQSZACIVSA-N
MW345.32 g/mol
LogP2.78
Rot. Bonds6

About 1-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[(2R)-2-hydroxy-2-methylbutyl]urea

1-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[(2R)-2-hydroxy-2-methylbutyl]urea (PubChem CID 95168025) has the molecular formula C15H18F3N3O3 and a molecular weight of 345.32 g/mol. Its IUPAC name is 1-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[(2R)-2-hydroxy-2-methylbutyl]urea.

Molecular Properties

Compound Name1-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[(2R)-2-hydroxy-2-methylbutyl]urea
PubChem CID95168025
Molecular FormulaC15H18F3N3O3
Molecular Weight345.32 g/mol
Exact Mass345.13
IUPAC Name1-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[(2R)-2-hydroxy-2-methylbutyl]urea
SMILESCC[C@@](C)(O)CNC(=O)Nc1ccc(OCC(F)(F)F)c(C#N)c1
InChIInChI=1S/C15H18F3N3O3/c1-3-14(2,23)8-20-13(22)21-11-4-5-12(10(6-11)7-19)24-9-15(16,17)18/h4-6,23H,3,8-9H2,1-2H3,(H2,20,21,22)/t14-/m1/s1
InChIKeyMINIDQXKSRBANV-CQSZACIVSA-N
XLogP2.78
TPSA94.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[(2R)-2-hydroxy-2-methylbutyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[(2R)-2-hydroxy-2-methylbutyl]urea?
The IUPAC name of 1-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[(2R)-2-hydroxy-2-methylbutyl]urea (CID 95168025) is 1-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[(2R)-2-hydroxy-2-methylbutyl]urea.
What is the SMILES notation for 1-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[(2R)-2-hydroxy-2-methylbutyl]urea?
The canonical SMILES for 1-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[(2R)-2-hydroxy-2-methylbutyl]urea is CC[C@@](C)(O)CNC(=O)Nc1ccc(OCC(F)(F)F)c(C#N)c1.
What is the InChIKey of 1-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[(2R)-2-hydroxy-2-methylbutyl]urea?
The InChIKey is MINIDQXKSRBANV-CQSZACIVSA-N. The full InChI is InChI=1S/C15H18F3N3O3/c1-3-14(2,23)8-20-13(22)21-11-4-5-12(10(6-11)7-19)24-9-15(16,17)18/h4-6,23H,3,8-9H2,1-2H3,(H2,20,21,22)/t14-/m1/s1.
What are the key properties of 1-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[(2R)-2-hydroxy-2-methylbutyl]urea?
1-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[(2R)-2-hydroxy-2-methylbutyl]urea has a molecular weight of 345.32 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[(2R)-2-hydroxy-2-methylbutyl]urea is sourced from PubChem (CID 95168025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).