1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorobenzoyl)amino]-1-methylurea

C17H16F3N3O3 — CID 86916189

IUPAC1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorobenzoyl)amino]-1-methylurea
SMILESCN(Cc1ccc(OC(F)F)cc1)C(=O)NNC(=O)c1ccc(F)cc1
InChIInChI=1S/C17H16F3N3O3/c1-23(10-11-2-8-14(9-3-11)26-16(19)20)17(25)22-21-15(24)12-4-6-13(18)7-5-12/h2-9,16H,10H2,1H3,(H,21,24)(H,22,25)
InChIKeyMYHCUJSPWGQHCT-UHFFFAOYSA-N
MW367.33 g/mol
LogP2.91
Rot. Bonds5

About 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorobenzoyl)amino]-1-methylurea

1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorobenzoyl)amino]-1-methylurea (PubChem CID 86916189) has the molecular formula C17H16F3N3O3 and a molecular weight of 367.33 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorobenzoyl)amino]-1-methylurea.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorobenzoyl)amino]-1-methylurea
PubChem CID86916189
Molecular FormulaC17H16F3N3O3
Molecular Weight367.33 g/mol
Exact Mass367.11
IUPAC Name1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorobenzoyl)amino]-1-methylurea
SMILESCN(Cc1ccc(OC(F)F)cc1)C(=O)NNC(=O)c1ccc(F)cc1
InChIInChI=1S/C17H16F3N3O3/c1-23(10-11-2-8-14(9-3-11)26-16(19)20)17(25)22-21-15(24)12-4-6-13(18)7-5-12/h2-9,16H,10H2,1H3,(H,21,24)(H,22,25)
InChIKeyMYHCUJSPWGQHCT-UHFFFAOYSA-N
XLogP2.91
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-fluorobenzoyl)amino]-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylurea
CID 18144096
N-[[4-(difluoromethoxy)phenyl]methyl]-1-(4-fluorobenzoyl)-N-methylpiperidine-4-carboxamide
CID 31238759
4-(diethylaminomethyl)-N'-[2-(4-fluorophenoxy)propanoyl]benzohydrazide
CID 43070007
N'-(4-fluorobenzoyl)-4-propan-2-yloxybenzohydrazide
CID 40606275
3-(4-chlorophenyl)-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea
CID 27868239
N-[[4-(difluoromethoxy)phenyl]methyl]-2-methoxy-N-methylpropanamide
CID 115587549
N'-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]-4-fluorobenzohydrazide
CID 7946032
5-[[[4-(difluoromethoxy)phenyl]methyl-methylcarbamoyl]amino]-2-fluoro-N-methylbenzamide
CID 49285325
3-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylpropanamide
CID 43470699
N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylprop-2-enamide
CID 43616660
1-[(5-bromo-2-fluorophenyl)methyl]-3-[(4-fluorobenzoyl)amino]-1-methylurea
CID 86867232
N-[[4-(difluoromethoxy)phenyl]methyl]-4-(difluoromethylsulfanyl)-N-methylbenzamide
CID 55518274

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorobenzoyl)amino]-1-methylurea?
The IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorobenzoyl)amino]-1-methylurea (CID 86916189) is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorobenzoyl)amino]-1-methylurea.
What is the SMILES notation for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorobenzoyl)amino]-1-methylurea?
The canonical SMILES for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorobenzoyl)amino]-1-methylurea is CN(Cc1ccc(OC(F)F)cc1)C(=O)NNC(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorobenzoyl)amino]-1-methylurea?
The InChIKey is MYHCUJSPWGQHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O3/c1-23(10-11-2-8-14(9-3-11)26-16(19)20)17(25)22-21-15(24)12-4-6-13(18)7-5-12/h2-9,16H,10H2,1H3,(H,21,24)(H,22,25).
What are the key properties of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorobenzoyl)amino]-1-methylurea?
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorobenzoyl)amino]-1-methylurea has a molecular weight of 367.33 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorobenzoyl)amino]-1-methylurea is sourced from PubChem (CID 86916189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).