1-[[(2R)-2-[[[3-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]cyclohexyl]methylidene]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea

C28H36FN7O — CID 163900332

IUPAC1-[[(2R)-2-[[[3-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]cyclohexyl]methylidene]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
SMILESCn1nnnc1-c1cccc(NC(=O)N=CC2CCCC[C@H]2CNCC(C)(C)Cc2ccc(F)cc2)c1
InChIInChI=1S/C28H36FN7O/c1-28(2,16-20-11-13-24(29)14-12-20)19-30-17-22-7-4-5-8-23(22)18-31-27(37)32-25-10-6-9-21(15-25)26-33-34-35-36(26)3/h6,9-15,18,22-23,30H,4-5,7-8,16-17,19H2,1-3H3,(H,32,37)/t22-,23?/m0/s1
InChIKeyQJGRPQGUUVDGLN-NQCNTLBGSA-N
MW505.64 g/mol
LogP5.28
Rot. Bonds9

About 1-[[(2R)-2-[[[3-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]cyclohexyl]methylidene]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea

1-[[(2R)-2-[[[3-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]cyclohexyl]methylidene]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea (PubChem CID 163900332) has the molecular formula C28H36FN7O and a molecular weight of 505.64 g/mol. Its IUPAC name is 1-[[(2R)-2-[[[3-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]cyclohexyl]methylidene]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-[[(2R)-2-[[[3-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]cyclohexyl]methylidene]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
PubChem CID163900332
Molecular FormulaC28H36FN7O
Molecular Weight505.64 g/mol
Exact Mass505.30
IUPAC Name1-[[(2R)-2-[[[3-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]cyclohexyl]methylidene]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
SMILESCn1nnnc1-c1cccc(NC(=O)N=CC2CCCC[C@H]2CNCC(C)(C)Cc2ccc(F)cc2)c1
InChIInChI=1S/C28H36FN7O/c1-28(2,16-20-11-13-24(29)14-12-20)19-30-17-22-7-4-5-8-23(22)18-31-27(37)32-25-10-6-9-21(15-25)26-33-34-35-36(26)3/h6,9-15,18,22-23,30H,4-5,7-8,16-17,19H2,1-3H3,(H,32,37)/t22-,23?/m0/s1
InChIKeyQJGRPQGUUVDGLN-NQCNTLBGSA-N
XLogP5.28
TPSA97.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.64
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[[(2R)-2-[[[3-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]cyclohexyl]methylidene]-3-[3-(1-methyltetrazol-5-yl)phenyl]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-[[(2R)-2-[[[3-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]cyclohexyl]methylidene]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea?
The IUPAC name of 1-[[(2R)-2-[[[3-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]cyclohexyl]methylidene]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea (CID 163900332) is 1-[[(2R)-2-[[[3-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]cyclohexyl]methylidene]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea.
What is the SMILES notation for 1-[[(2R)-2-[[[3-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]cyclohexyl]methylidene]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea?
The canonical SMILES for 1-[[(2R)-2-[[[3-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]cyclohexyl]methylidene]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea is Cn1nnnc1-c1cccc(NC(=O)N=CC2CCCC[C@H]2CNCC(C)(C)Cc2ccc(F)cc2)c1.
What is the InChIKey of 1-[[(2R)-2-[[[3-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]cyclohexyl]methylidene]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea?
The InChIKey is QJGRPQGUUVDGLN-NQCNTLBGSA-N. The full InChI is InChI=1S/C28H36FN7O/c1-28(2,16-20-11-13-24(29)14-12-20)19-30-17-22-7-4-5-8-23(22)18-31-27(37)32-25-10-6-9-21(15-25)26-33-34-35-36(26)3/h6,9-15,18,22-23,30H,4-5,7-8,16-17,19H2,1-3H3,(H,32,37)/t22-,23?/m0/s1.
What are the key properties of 1-[[(2R)-2-[[[3-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]cyclohexyl]methylidene]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea?
1-[[(2R)-2-[[[3-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]cyclohexyl]methylidene]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea has a molecular weight of 505.64 g/mol, XLogP of 5.28, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-2-[[[3-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]cyclohexyl]methylidene]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea is sourced from PubChem (CID 163900332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).