1-(3-imidazol-1-ylpropyl)-3-[4-(trifluoromethoxy)anilino]urea

C14H16F3N5O2 — CID 71894162

IUPAC1-(3-imidazol-1-ylpropyl)-3-[4-(trifluoromethoxy)anilino]urea
SMILESO=C(NCCCn1ccnc1)NNc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H16F3N5O2/c15-14(16,17)24-12-4-2-11(3-5-12)20-21-13(23)19-6-1-8-22-9-7-18-10-22/h2-5,7,9-10,20H,1,6,8H2,(H2,19,21,23)
InChIKeyCKDIAQVQTBGPIA-UHFFFAOYSA-N
MW343.31 g/mol
LogP2.50
Rot. Bonds7

About 1-(3-imidazol-1-ylpropyl)-3-[4-(trifluoromethoxy)anilino]urea

1-(3-imidazol-1-ylpropyl)-3-[4-(trifluoromethoxy)anilino]urea (PubChem CID 71894162) has the molecular formula C14H16F3N5O2 and a molecular weight of 343.31 g/mol. Its IUPAC name is 1-(3-imidazol-1-ylpropyl)-3-[4-(trifluoromethoxy)anilino]urea.

Molecular Properties

Compound Name1-(3-imidazol-1-ylpropyl)-3-[4-(trifluoromethoxy)anilino]urea
PubChem CID71894162
Molecular FormulaC14H16F3N5O2
Molecular Weight343.31 g/mol
Exact Mass343.13
IUPAC Name1-(3-imidazol-1-ylpropyl)-3-[4-(trifluoromethoxy)anilino]urea
SMILESO=C(NCCCn1ccnc1)NNc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H16F3N5O2/c15-14(16,17)24-12-4-2-11(3-5-12)20-21-13(23)19-6-1-8-22-9-7-18-10-22/h2-5,7,9-10,20H,1,6,8H2,(H2,19,21,23)
InChIKeyCKDIAQVQTBGPIA-UHFFFAOYSA-N
XLogP2.50
TPSA80.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 52.50
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

N-(3-imidazol-1-ylpropyl)-1-(2-phenoxyethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
CID 59421857
4-(3-imidazol-1-ylpropylcarbamoylamino)butanoic acid
CID 61184653
2,4-diethoxy-N-(3-imidazol-1-ylpropyl)benzamide
CID 6464359
2,2,2-trifluoro-N-(6-imidazol-1-ylhexyl)acetamide
CID 110443177
N-(3-imidazol-1-ylpropyl)-4-methoxybenzamide;hydrochloride
CID 6603491
1-(4-imidazol-1-ylbutyl)-3-methylurea
CID 115589253
N'-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)oxamide
CID 2883621
3-imidazol-1-ylpropylurea
CID 22179621
4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide chloride
CID 53351812
1-(3-imidazol-1-ylpropyl)-3-(5-methyl-2-pyridinyl)urea
CID 86788667
(2R)-2-(4-fluorophenoxy)-N-(3-imidazol-1-ylpropyl)butanamide
CID 38011679
2-hydroxy-3-(3-imidazol-1-ylpropylcarbamoylamino)-2-methylpropanoic acid
CID 66172623

Frequently Asked Questions

What is the IUPAC name of 1-(3-imidazol-1-ylpropyl)-3-[4-(trifluoromethoxy)anilino]urea?
The IUPAC name of 1-(3-imidazol-1-ylpropyl)-3-[4-(trifluoromethoxy)anilino]urea (CID 71894162) is 1-(3-imidazol-1-ylpropyl)-3-[4-(trifluoromethoxy)anilino]urea.
What is the SMILES notation for 1-(3-imidazol-1-ylpropyl)-3-[4-(trifluoromethoxy)anilino]urea?
The canonical SMILES for 1-(3-imidazol-1-ylpropyl)-3-[4-(trifluoromethoxy)anilino]urea is O=C(NCCCn1ccnc1)NNc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-(3-imidazol-1-ylpropyl)-3-[4-(trifluoromethoxy)anilino]urea?
The InChIKey is CKDIAQVQTBGPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5O2/c15-14(16,17)24-12-4-2-11(3-5-12)20-21-13(23)19-6-1-8-22-9-7-18-10-22/h2-5,7,9-10,20H,1,6,8H2,(H2,19,21,23).
What are the key properties of 1-(3-imidazol-1-ylpropyl)-3-[4-(trifluoromethoxy)anilino]urea?
1-(3-imidazol-1-ylpropyl)-3-[4-(trifluoromethoxy)anilino]urea has a molecular weight of 343.31 g/mol, XLogP of 2.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-imidazol-1-ylpropyl)-3-[4-(trifluoromethoxy)anilino]urea is sourced from PubChem (CID 71894162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).