1-[1-(4,4-difluorocyclohexyl)ethyl]-3-(3-methoxyspiro[3.3]heptan-1-yl)urea

C17H28F2N2O2 — CID 136551190

IUPAC1-[1-(4,4-difluorocyclohexyl)ethyl]-3-(3-methoxyspiro[3.3]heptan-1-yl)urea
SMILESCOC1CC(NC(=O)NC(C)C2CCC(F)(F)CC2)C12CCC2
InChIInChI=1S/C17H28F2N2O2/c1-11(12-4-8-17(18,19)9-5-12)20-15(22)21-13-10-14(23-2)16(13)6-3-7-16/h11-14H,3-10H2,1-2H3,(H2,20,21,22)
InChIKeyJKCIFGCBRUYFGC-UHFFFAOYSA-N
MW330.42 g/mol
LogP3.46
Rot. Bonds4

About 1-[1-(4,4-difluorocyclohexyl)ethyl]-3-(3-methoxyspiro[3.3]heptan-1-yl)urea

1-[1-(4,4-difluorocyclohexyl)ethyl]-3-(3-methoxyspiro[3.3]heptan-1-yl)urea (PubChem CID 136551190) has the molecular formula C17H28F2N2O2 and a molecular weight of 330.42 g/mol. Its IUPAC name is 1-[1-(4,4-difluorocyclohexyl)ethyl]-3-(3-methoxyspiro[3.3]heptan-1-yl)urea.

Molecular Properties

Compound Name1-[1-(4,4-difluorocyclohexyl)ethyl]-3-(3-methoxyspiro[3.3]heptan-1-yl)urea
PubChem CID136551190
Molecular FormulaC17H28F2N2O2
Molecular Weight330.42 g/mol
Exact Mass330.21
IUPAC Name1-[1-(4,4-difluorocyclohexyl)ethyl]-3-(3-methoxyspiro[3.3]heptan-1-yl)urea
SMILESCOC1CC(NC(=O)NC(C)C2CCC(F)(F)CC2)C12CCC2
InChIInChI=1S/C17H28F2N2O2/c1-11(12-4-8-17(18,19)9-5-12)20-15(22)21-13-10-14(23-2)16(13)6-3-7-16/h11-14H,3-10H2,1-2H3,(H2,20,21,22)
InChIKeyJKCIFGCBRUYFGC-UHFFFAOYSA-N
XLogP3.46
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[1-(4,4-difluorocyclohexyl)ethyl]-3-(3-methoxyspiro[3.3]heptan-1-yl)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-[1-(4,4-difluorocyclohexyl)ethyl]-3-(3-methoxyspiro[3.3]heptan-1-yl)urea?
The IUPAC name of 1-[1-(4,4-difluorocyclohexyl)ethyl]-3-(3-methoxyspiro[3.3]heptan-1-yl)urea (CID 136551190) is 1-[1-(4,4-difluorocyclohexyl)ethyl]-3-(3-methoxyspiro[3.3]heptan-1-yl)urea.
What is the SMILES notation for 1-[1-(4,4-difluorocyclohexyl)ethyl]-3-(3-methoxyspiro[3.3]heptan-1-yl)urea?
The canonical SMILES for 1-[1-(4,4-difluorocyclohexyl)ethyl]-3-(3-methoxyspiro[3.3]heptan-1-yl)urea is COC1CC(NC(=O)NC(C)C2CCC(F)(F)CC2)C12CCC2.
What is the InChIKey of 1-[1-(4,4-difluorocyclohexyl)ethyl]-3-(3-methoxyspiro[3.3]heptan-1-yl)urea?
The InChIKey is JKCIFGCBRUYFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F2N2O2/c1-11(12-4-8-17(18,19)9-5-12)20-15(22)21-13-10-14(23-2)16(13)6-3-7-16/h11-14H,3-10H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[1-(4,4-difluorocyclohexyl)ethyl]-3-(3-methoxyspiro[3.3]heptan-1-yl)urea?
1-[1-(4,4-difluorocyclohexyl)ethyl]-3-(3-methoxyspiro[3.3]heptan-1-yl)urea has a molecular weight of 330.42 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4,4-difluorocyclohexyl)ethyl]-3-(3-methoxyspiro[3.3]heptan-1-yl)urea is sourced from PubChem (CID 136551190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).