1-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-(hydroxymethyl)phenyl]-3-phenylurea

C31H30F2N4O2 — CID 11466691

IUPAC1-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-(hydroxymethyl)phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1cc(CO)ccc1N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C31H30F2N4O2/c32-25-11-7-23(8-12-25)30(24-9-13-26(33)14-10-24)37-18-16-36(17-19-37)29-15-6-22(21-38)20-28(29)35-31(39)34-27-4-2-1-3-5-27/h1-15,20,30,38H,16-19,21H2,(H2,34,35,39)
InChIKeyYWFGUJSAASMJDT-UHFFFAOYSA-N
MW528.60 g/mol
LogP6.01
Rot. Bonds7

About 1-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-(hydroxymethyl)phenyl]-3-phenylurea

1-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-(hydroxymethyl)phenyl]-3-phenylurea (PubChem CID 11466691) has the molecular formula C31H30F2N4O2 and a molecular weight of 528.60 g/mol. Its IUPAC name is 1-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-(hydroxymethyl)phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-(hydroxymethyl)phenyl]-3-phenylurea
PubChem CID11466691
Molecular FormulaC31H30F2N4O2
Molecular Weight528.60 g/mol
Exact Mass528.23
IUPAC Name1-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-(hydroxymethyl)phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1cc(CO)ccc1N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C31H30F2N4O2/c32-25-11-7-23(8-12-25)30(24-9-13-26(33)14-10-24)37-18-16-36(17-19-37)29-15-6-22(21-38)20-28(29)35-31(39)34-27-4-2-1-3-5-27/h1-15,20,30,38H,16-19,21H2,(H2,34,35,39)
InChIKeyYWFGUJSAASMJDT-UHFFFAOYSA-N
XLogP6.01
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.60
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 1-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-(hydroxymethyl)phenyl]-3-phenylurea 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-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-(hydroxymethyl)phenyl]-3-phenylurea?
The IUPAC name of 1-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-(hydroxymethyl)phenyl]-3-phenylurea (CID 11466691) is 1-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-(hydroxymethyl)phenyl]-3-phenylurea.
What is the SMILES notation for 1-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-(hydroxymethyl)phenyl]-3-phenylurea?
The canonical SMILES for 1-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-(hydroxymethyl)phenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1cc(CO)ccc1N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-(hydroxymethyl)phenyl]-3-phenylurea?
The InChIKey is YWFGUJSAASMJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N4O2/c32-25-11-7-23(8-12-25)30(24-9-13-26(33)14-10-24)37-18-16-36(17-19-37)29-15-6-22(21-38)20-28(29)35-31(39)34-27-4-2-1-3-5-27/h1-15,20,30,38H,16-19,21H2,(H2,34,35,39).
What are the key properties of 1-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-(hydroxymethyl)phenyl]-3-phenylurea?
1-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-(hydroxymethyl)phenyl]-3-phenylurea has a molecular weight of 528.60 g/mol, XLogP of 6.01, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-(hydroxymethyl)phenyl]-3-phenylurea is sourced from PubChem (CID 11466691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).