1-(1H-imidazol-2-ylmethyl)-3-[2-(3,4,5-trifluorophenyl)phenyl]urea

C17H13F3N4O — CID 75438861

IUPAC1-(1H-imidazol-2-ylmethyl)-3-[2-(3,4,5-trifluorophenyl)phenyl]urea
SMILESO=C(NCc1ncc[nH]1)Nc1ccccc1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C17H13F3N4O/c18-12-7-10(8-13(19)16(12)20)11-3-1-2-4-14(11)24-17(25)23-9-15-21-5-6-22-15/h1-8H,9H2,(H,21,22)(H2,23,24,25)
InChIKeyLUKPCLXZSBXKFT-UHFFFAOYSA-N
MW346.31 g/mol
LogP3.82
Rot. Bonds4

About 1-(1H-imidazol-2-ylmethyl)-3-[2-(3,4,5-trifluorophenyl)phenyl]urea

1-(1H-imidazol-2-ylmethyl)-3-[2-(3,4,5-trifluorophenyl)phenyl]urea (PubChem CID 75438861) has the molecular formula C17H13F3N4O and a molecular weight of 346.31 g/mol. Its IUPAC name is 1-(1H-imidazol-2-ylmethyl)-3-[2-(3,4,5-trifluorophenyl)phenyl]urea.

Molecular Properties

Compound Name1-(1H-imidazol-2-ylmethyl)-3-[2-(3,4,5-trifluorophenyl)phenyl]urea
PubChem CID75438861
Molecular FormulaC17H13F3N4O
Molecular Weight346.31 g/mol
Exact Mass346.10
IUPAC Name1-(1H-imidazol-2-ylmethyl)-3-[2-(3,4,5-trifluorophenyl)phenyl]urea
SMILESO=C(NCc1ncc[nH]1)Nc1ccccc1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C17H13F3N4O/c18-12-7-10(8-13(19)16(12)20)11-3-1-2-4-14(11)24-17(25)23-9-15-21-5-6-22-15/h1-8H,9H2,(H,21,22)(H2,23,24,25)
InChIKeyLUKPCLXZSBXKFT-UHFFFAOYSA-N
XLogP3.82
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-chlorophenyl)-3-(1H-imidazol-2-ylmethyl)urea
CID 22439180
1-(3-hydroxypropyl)-3-[2-(3,4,5-trifluorophenyl)phenyl]urea
CID 111618299
1-(3,5-difluorophenyl)-3-(1H-imidazol-2-ylmethyl)urea
CID 75389672
2-chloro-6-(1H-imidazol-2-ylmethylcarbamoylamino)benzoic acid
CID 64525317
3-hydroxy-4-(1H-imidazol-2-ylmethylcarbamoylamino)benzoic acid
CID 64525123
1-(3,4-dichlorophenyl)-3-(1H-imidazol-2-ylmethyl)urea
CID 64531467
2-(1H-imidazol-2-ylmethylcarbamoylamino)-4-methoxybenzoic acid
CID 115412295
2-[2-(aminomethyl)phenyl]-N-(1H-imidazol-2-ylmethyl)acetamide
CID 81321885
1-(1H-imidazol-2-ylmethyl)-3-(2H-tetrazol-5-yl)urea
CID 154364354
2-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]acetic acid
CID 64524531
2-fluoro-N-(1H-imidazol-2-ylmethyl)-6-iodobenzamide
CID 71918640
1-(1H-imidazol-2-ylmethyl)-3-(5-methylthiophen-2-yl)urea
CID 75389671

Frequently Asked Questions

What is the IUPAC name of 1-(1H-imidazol-2-ylmethyl)-3-[2-(3,4,5-trifluorophenyl)phenyl]urea?
The IUPAC name of 1-(1H-imidazol-2-ylmethyl)-3-[2-(3,4,5-trifluorophenyl)phenyl]urea (CID 75438861) is 1-(1H-imidazol-2-ylmethyl)-3-[2-(3,4,5-trifluorophenyl)phenyl]urea.
What is the SMILES notation for 1-(1H-imidazol-2-ylmethyl)-3-[2-(3,4,5-trifluorophenyl)phenyl]urea?
The canonical SMILES for 1-(1H-imidazol-2-ylmethyl)-3-[2-(3,4,5-trifluorophenyl)phenyl]urea is O=C(NCc1ncc[nH]1)Nc1ccccc1-c1cc(F)c(F)c(F)c1.
What is the InChIKey of 1-(1H-imidazol-2-ylmethyl)-3-[2-(3,4,5-trifluorophenyl)phenyl]urea?
The InChIKey is LUKPCLXZSBXKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O/c18-12-7-10(8-13(19)16(12)20)11-3-1-2-4-14(11)24-17(25)23-9-15-21-5-6-22-15/h1-8H,9H2,(H,21,22)(H2,23,24,25).
What are the key properties of 1-(1H-imidazol-2-ylmethyl)-3-[2-(3,4,5-trifluorophenyl)phenyl]urea?
1-(1H-imidazol-2-ylmethyl)-3-[2-(3,4,5-trifluorophenyl)phenyl]urea has a molecular weight of 346.31 g/mol, XLogP of 3.82, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazol-2-ylmethyl)-3-[2-(3,4,5-trifluorophenyl)phenyl]urea is sourced from PubChem (CID 75438861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).