1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea

C25H33F2N3O2 — CID 157069549

IUPAC1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
SMILESCC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)[C@H]2CCN(C)C[C@@H]2F)cc1
InChIInChI=1S/C25H33F2N3O2/c1-18(2)17-32-22-10-6-19(7-11-22)14-28-25(31)30(15-20-4-8-21(26)9-5-20)24-12-13-29(3)16-23(24)27/h4-11,18,23-24H,12-17H2,1-3H3,(H,28,31)/t23-,24-/m0/s1
InChIKeyACGMNHREYQCHCG-ZEQRLZLVSA-N
MW445.55 g/mol
LogP4.61
Rot. Bonds8

About 1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea

1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea (PubChem CID 157069549) has the molecular formula C25H33F2N3O2 and a molecular weight of 445.55 g/mol. Its IUPAC name is 1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
PubChem CID157069549
Molecular FormulaC25H33F2N3O2
Molecular Weight445.55 g/mol
Exact Mass445.25
IUPAC Name1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
SMILESCC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)[C@H]2CCN(C)C[C@@H]2F)cc1
InChIInChI=1S/C25H33F2N3O2/c1-18(2)17-32-22-10-6-19(7-11-22)14-28-25(31)30(15-20-4-8-21(26)9-5-20)24-12-13-29(3)16-23(24)27/h4-11,18,23-24H,12-17H2,1-3H3,(H,28,31)/t23-,24-/m0/s1
InChIKeyACGMNHREYQCHCG-ZEQRLZLVSA-N
XLogP4.61
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]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-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea?
The IUPAC name of 1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea (CID 157069549) is 1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea.
What is the SMILES notation for 1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea?
The canonical SMILES for 1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea is CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)[C@H]2CCN(C)C[C@@H]2F)cc1.
What is the InChIKey of 1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea?
The InChIKey is ACGMNHREYQCHCG-ZEQRLZLVSA-N. The full InChI is InChI=1S/C25H33F2N3O2/c1-18(2)17-32-22-10-6-19(7-11-22)14-28-25(31)30(15-20-4-8-21(26)9-5-20)24-12-13-29(3)16-23(24)27/h4-11,18,23-24H,12-17H2,1-3H3,(H,28,31)/t23-,24-/m0/s1.
What are the key properties of 1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea?
1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea has a molecular weight of 445.55 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea is sourced from PubChem (CID 157069549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).