1-[1-adamantyl-(3,5-dichlorobenzoyl)amino]-3-(2,5-difluorophenyl)urea

C24H23Cl2F2N3O2 — CID 134113326

IUPAC1-[1-adamantyl-(3,5-dichlorobenzoyl)amino]-3-(2,5-difluorophenyl)urea
SMILESO=C(Nc1cc(F)ccc1F)NN(C(=O)c1cc(Cl)cc(Cl)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H23Cl2F2N3O2/c25-17-6-16(7-18(26)8-17)22(32)31(24-10-13-3-14(11-24)5-15(4-13)12-24)30-23(33)29-21-9-19(27)1-2-20(21)28/h1-2,6-9,13-15H,3-5,10-12H2,(H2,29,30,33)
InChIKeyORXCOMOCVTXUNZ-UHFFFAOYSA-N
MW494.37 g/mol
LogP6.42
Rot. Bonds3

About 1-[1-adamantyl-(3,5-dichlorobenzoyl)amino]-3-(2,5-difluorophenyl)urea

1-[1-adamantyl-(3,5-dichlorobenzoyl)amino]-3-(2,5-difluorophenyl)urea (PubChem CID 134113326) has the molecular formula C24H23Cl2F2N3O2 and a molecular weight of 494.37 g/mol. Its IUPAC name is 1-[1-adamantyl-(3,5-dichlorobenzoyl)amino]-3-(2,5-difluorophenyl)urea.

Molecular Properties

Compound Name1-[1-adamantyl-(3,5-dichlorobenzoyl)amino]-3-(2,5-difluorophenyl)urea
PubChem CID134113326
Molecular FormulaC24H23Cl2F2N3O2
Molecular Weight494.37 g/mol
Exact Mass493.11
IUPAC Name1-[1-adamantyl-(3,5-dichlorobenzoyl)amino]-3-(2,5-difluorophenyl)urea
SMILESO=C(Nc1cc(F)ccc1F)NN(C(=O)c1cc(Cl)cc(Cl)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H23Cl2F2N3O2/c25-17-6-16(7-18(26)8-17)22(32)31(24-10-13-3-14(11-24)5-15(4-13)12-24)30-23(33)29-21-9-19(27)1-2-20(21)28/h1-2,6-9,13-15H,3-5,10-12H2,(H2,29,30,33)
InChIKeyORXCOMOCVTXUNZ-UHFFFAOYSA-N
XLogP6.42
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.37
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[Tert-butyl-[(3,5-dimethylphenyl)-oxomethyl]amino]-3-(4-chlorophenyl)urea
CID 989653
2-tert-butyl-N-(4-chlorophenyl)-2-(2-fluorobenzoyl)hydrazinecarboxamide
CID 989654
N-tert-butyl-2-chloro-N-{[(3-fluorophenyl)carbamoyl]amino}benzamide
CID 60159923
3-chloro-N-[3-[[(2-fluorophenyl)carbamothioylamino]carbamoyl]phenyl]benzamide
CID 11842641
1-Tert-butyl-1-[(2,4-dichlorobenzoyl)amino]-3-(2,3,4-trifluorophenyl)urea
CID 140969446
1-Tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(3-chloro-4-fluorophenyl)urea
CID 140969461
1-Benzamido-1-tert-butyl-3-(3-chloro-4-fluorophenyl)urea
CID 140969468
1-Tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(2,3,4-trifluorophenyl)urea
CID 140969480
2-(2,4-dichlorobenzoyl)-N-(2,4-difluorophenyl)hydrazinecarboxamide
CID 3637073
1-[(2,5-Dichlorobenzoyl)amino]-3-(2,4-difluorophenyl)urea
CID 55351574
1-[(3,5-Dichlorobenzoyl)-(2-methylpentan-2-yl)amino]-3-(2,5-difluorophenyl)urea
CID 134090746
1-[Cyclohexyl-(3,5-dichlorobenzoyl)amino]-3-(2,5-difluorophenyl)urea
CID 134090747

Frequently Asked Questions

What is the IUPAC name of 1-[1-adamantyl-(3,5-dichlorobenzoyl)amino]-3-(2,5-difluorophenyl)urea?
The IUPAC name of 1-[1-adamantyl-(3,5-dichlorobenzoyl)amino]-3-(2,5-difluorophenyl)urea (CID 134113326) is 1-[1-adamantyl-(3,5-dichlorobenzoyl)amino]-3-(2,5-difluorophenyl)urea.
What is the SMILES notation for 1-[1-adamantyl-(3,5-dichlorobenzoyl)amino]-3-(2,5-difluorophenyl)urea?
The canonical SMILES for 1-[1-adamantyl-(3,5-dichlorobenzoyl)amino]-3-(2,5-difluorophenyl)urea is O=C(Nc1cc(F)ccc1F)NN(C(=O)c1cc(Cl)cc(Cl)c1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[1-adamantyl-(3,5-dichlorobenzoyl)amino]-3-(2,5-difluorophenyl)urea?
The InChIKey is ORXCOMOCVTXUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2F2N3O2/c25-17-6-16(7-18(26)8-17)22(32)31(24-10-13-3-14(11-24)5-15(4-13)12-24)30-23(33)29-21-9-19(27)1-2-20(21)28/h1-2,6-9,13-15H,3-5,10-12H2,(H2,29,30,33).
What are the key properties of 1-[1-adamantyl-(3,5-dichlorobenzoyl)amino]-3-(2,5-difluorophenyl)urea?
1-[1-adamantyl-(3,5-dichlorobenzoyl)amino]-3-(2,5-difluorophenyl)urea has a molecular weight of 494.37 g/mol, XLogP of 6.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-adamantyl-(3,5-dichlorobenzoyl)amino]-3-(2,5-difluorophenyl)urea is sourced from PubChem (CID 134113326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).