1-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidine-4-carbonyl]amino]-3-(4-methylphenyl)urea

C21H24ClFN4O2 — CID 1223853

IUPAC1-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidine-4-carbonyl]amino]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NNC(=O)C2CCN(Cc3ccc(F)cc3Cl)CC2)cc1
InChIInChI=1S/C21H24ClFN4O2/c1-14-2-6-18(7-3-14)24-21(29)26-25-20(28)15-8-10-27(11-9-15)13-16-4-5-17(23)12-19(16)22/h2-7,12,15H,8-11,13H2,1H3,(H,25,28)(H2,24,26,29)
InChIKeyLFDQPOQDKAOVJH-UHFFFAOYSA-N
MW418.90 g/mol
LogP3.85
Rot. Bonds4

About 1-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidine-4-carbonyl]amino]-3-(4-methylphenyl)urea

1-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidine-4-carbonyl]amino]-3-(4-methylphenyl)urea (PubChem CID 1223853) has the molecular formula C21H24ClFN4O2 and a molecular weight of 418.90 g/mol. Its IUPAC name is 1-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidine-4-carbonyl]amino]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidine-4-carbonyl]amino]-3-(4-methylphenyl)urea
PubChem CID1223853
Molecular FormulaC21H24ClFN4O2
Molecular Weight418.90 g/mol
Exact Mass418.16
IUPAC Name1-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidine-4-carbonyl]amino]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NNC(=O)C2CCN(Cc3ccc(F)cc3Cl)CC2)cc1
InChIInChI=1S/C21H24ClFN4O2/c1-14-2-6-18(7-3-14)24-21(29)26-25-20(28)15-8-10-27(11-9-15)13-16-4-5-17(23)12-19(16)22/h2-7,12,15H,8-11,13H2,1H3,(H,25,28)(H2,24,26,29)
InChIKeyLFDQPOQDKAOVJH-UHFFFAOYSA-N
XLogP3.85
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidine-4-carbonyl]amino]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidine-4-carbonyl]amino]-3-(4-methylphenyl)urea (CID 1223853) is 1-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidine-4-carbonyl]amino]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidine-4-carbonyl]amino]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidine-4-carbonyl]amino]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)NNC(=O)C2CCN(Cc3ccc(F)cc3Cl)CC2)cc1.
What is the InChIKey of 1-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidine-4-carbonyl]amino]-3-(4-methylphenyl)urea?
The InChIKey is LFDQPOQDKAOVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN4O2/c1-14-2-6-18(7-3-14)24-21(29)26-25-20(28)15-8-10-27(11-9-15)13-16-4-5-17(23)12-19(16)22/h2-7,12,15H,8-11,13H2,1H3,(H,25,28)(H2,24,26,29).
What are the key properties of 1-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidine-4-carbonyl]amino]-3-(4-methylphenyl)urea?
1-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidine-4-carbonyl]amino]-3-(4-methylphenyl)urea has a molecular weight of 418.90 g/mol, XLogP of 3.85, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidine-4-carbonyl]amino]-3-(4-methylphenyl)urea is sourced from PubChem (CID 1223853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).