1-[2-(difluoromethoxy)-4-fluorophenyl]-3-[[(2S)-2-(2-methoxyethoxy)propanoyl]amino]urea

C14H18F3N3O5 — CID 97261314

IUPAC1-[2-(difluoromethoxy)-4-fluorophenyl]-3-[[(2S)-2-(2-methoxyethoxy)propanoyl]amino]urea
SMILESCOCCO[C@@H](C)C(=O)NNC(=O)Nc1ccc(F)cc1OC(F)F
InChIInChI=1S/C14H18F3N3O5/c1-8(24-6-5-23-2)12(21)19-20-14(22)18-10-4-3-9(15)7-11(10)25-13(16)17/h3-4,7-8,13H,5-6H2,1-2H3,(H,19,21)(H2,18,20,22)/t8-/m0/s1
InChIKeyDGEDWMBJDMLWKH-QMMMGPOBSA-N
MW365.31 g/mol
LogP1.63
Rot. Bonds8

About 1-[2-(difluoromethoxy)-4-fluorophenyl]-3-[[(2S)-2-(2-methoxyethoxy)propanoyl]amino]urea

1-[2-(difluoromethoxy)-4-fluorophenyl]-3-[[(2S)-2-(2-methoxyethoxy)propanoyl]amino]urea (PubChem CID 97261314) has the molecular formula C14H18F3N3O5 and a molecular weight of 365.31 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-4-fluorophenyl]-3-[[(2S)-2-(2-methoxyethoxy)propanoyl]amino]urea.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-4-fluorophenyl]-3-[[(2S)-2-(2-methoxyethoxy)propanoyl]amino]urea
PubChem CID97261314
Molecular FormulaC14H18F3N3O5
Molecular Weight365.31 g/mol
Exact Mass365.12
IUPAC Name1-[2-(difluoromethoxy)-4-fluorophenyl]-3-[[(2S)-2-(2-methoxyethoxy)propanoyl]amino]urea
SMILESCOCCO[C@@H](C)C(=O)NNC(=O)Nc1ccc(F)cc1OC(F)F
InChIInChI=1S/C14H18F3N3O5/c1-8(24-6-5-23-2)12(21)19-20-14(22)18-10-4-3-9(15)7-11(10)25-13(16)17/h3-4,7-8,13H,5-6H2,1-2H3,(H,19,21)(H2,18,20,22)/t8-/m0/s1
InChIKeyDGEDWMBJDMLWKH-QMMMGPOBSA-N
XLogP1.63
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-cyclopentyloxy-3-fluorophenyl)-3-[[(2S)-2-(2-methoxyethoxy)propanoyl]amino]urea
CID 97341856
3-[[2-(difluoromethoxy)-4-fluorophenyl]carbamoylamino]propanoic acid
CID 122085733
1-[2-(difluoromethoxy)-4-fluorophenyl]-3-(5-methyl-1H-pyrazol-3-yl)urea
CID 122147106
1-[2-(difluoromethoxy)-4-fluorophenyl]-3-(4-hydroxycyclohexyl)urea
CID 75533935
N-[2-(difluoromethoxy)-4-fluorophenyl]-1-ethyl-3-methylpyrazole-4-carboxamide
CID 19474471
1-[2-(difluoromethoxy)-4-fluorophenyl]-3-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]urea
CID 71857797
1-[[(2R)-2-(2-fluorophenoxy)propanoyl]amino]-3-(2-methoxyphenyl)urea
CID 51980854
N-(2,4-difluorophenyl)-2-(2-ethoxyethoxy)propanamide
CID 60546289
N-[2-(difluoromethoxy)phenyl]-5-fluoro-2-methoxybenzamide
CID 31079743
2-[(4-fluoro-2-methoxyphenyl)carbamoylamino]-4-methoxybutanoic acid
CID 62474332
(2S)-2-(4-fluorophenoxy)-N-(4-fluoro-2-propoxyphenyl)propanamide
CID 96542067
3-(4-fluoro-2-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 114898275

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-4-fluorophenyl]-3-[[(2S)-2-(2-methoxyethoxy)propanoyl]amino]urea?
The IUPAC name of 1-[2-(difluoromethoxy)-4-fluorophenyl]-3-[[(2S)-2-(2-methoxyethoxy)propanoyl]amino]urea (CID 97261314) is 1-[2-(difluoromethoxy)-4-fluorophenyl]-3-[[(2S)-2-(2-methoxyethoxy)propanoyl]amino]urea.
What is the SMILES notation for 1-[2-(difluoromethoxy)-4-fluorophenyl]-3-[[(2S)-2-(2-methoxyethoxy)propanoyl]amino]urea?
The canonical SMILES for 1-[2-(difluoromethoxy)-4-fluorophenyl]-3-[[(2S)-2-(2-methoxyethoxy)propanoyl]amino]urea is COCCO[C@@H](C)C(=O)NNC(=O)Nc1ccc(F)cc1OC(F)F.
What is the InChIKey of 1-[2-(difluoromethoxy)-4-fluorophenyl]-3-[[(2S)-2-(2-methoxyethoxy)propanoyl]amino]urea?
The InChIKey is DGEDWMBJDMLWKH-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H18F3N3O5/c1-8(24-6-5-23-2)12(21)19-20-14(22)18-10-4-3-9(15)7-11(10)25-13(16)17/h3-4,7-8,13H,5-6H2,1-2H3,(H,19,21)(H2,18,20,22)/t8-/m0/s1.
What are the key properties of 1-[2-(difluoromethoxy)-4-fluorophenyl]-3-[[(2S)-2-(2-methoxyethoxy)propanoyl]amino]urea?
1-[2-(difluoromethoxy)-4-fluorophenyl]-3-[[(2S)-2-(2-methoxyethoxy)propanoyl]amino]urea has a molecular weight of 365.31 g/mol, XLogP of 1.63, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)-4-fluorophenyl]-3-[[(2S)-2-(2-methoxyethoxy)propanoyl]amino]urea is sourced from PubChem (CID 97261314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).