1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)urea

C15H16F4N4O2 — CID 47768392

IUPAC1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)urea
SMILESCc1nccn1-c1ccc(CNC(=O)NCC(O)C(F)(F)F)cc1F
InChIInChI=1S/C15H16F4N4O2/c1-9-20-4-5-23(9)12-3-2-10(6-11(12)16)7-21-14(25)22-8-13(24)15(17,18)19/h2-6,13,24H,7-8H2,1H3,(H2,21,22,25)
InChIKeyPVHSUDGQGHIIGB-UHFFFAOYSA-N
MW360.31 g/mol
LogP2.04
Rot. Bonds5

About 1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)urea

1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)urea (PubChem CID 47768392) has the molecular formula C15H16F4N4O2 and a molecular weight of 360.31 g/mol. Its IUPAC name is 1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)urea.

Molecular Properties

Compound Name1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)urea
PubChem CID47768392
Molecular FormulaC15H16F4N4O2
Molecular Weight360.31 g/mol
Exact Mass360.12
IUPAC Name1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)urea
SMILESCc1nccn1-c1ccc(CNC(=O)NCC(O)C(F)(F)F)cc1F
InChIInChI=1S/C15H16F4N4O2/c1-9-20-4-5-23(9)12-3-2-10(6-11(12)16)7-21-14(25)22-8-13(24)15(17,18)19/h2-6,13,24H,7-8H2,1H3,(H2,21,22,25)
InChIKeyPVHSUDGQGHIIGB-UHFFFAOYSA-N
XLogP2.04
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.31
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(2-hydroxypentyl)urea
CID 111338279
1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-hydroxy-4-methylpentyl)urea
CID 111505315
1-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119863330
3-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylbutanamide
CID 120503327
1-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]cyclohexane-1-carboxamide
CID 119863331
1-[1-(4-cyanophenyl)ethyl]-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]urea
CID 47768484
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 55133745
2-ethyl-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 126783444
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(2-methylpropoxy)propanamide
CID 47738765
tert-butyl N-[2-[[N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884201
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(4-sulfamoylphenyl)acetamide
CID 56512613
3,4,5,6-tetrachloro-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]pyridine-2-carboxamide
CID 71885785

Frequently Asked Questions

What is the IUPAC name of 1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)urea?
The IUPAC name of 1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)urea (CID 47768392) is 1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)urea.
What is the SMILES notation for 1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)urea?
The canonical SMILES for 1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)urea is Cc1nccn1-c1ccc(CNC(=O)NCC(O)C(F)(F)F)cc1F.
What is the InChIKey of 1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)urea?
The InChIKey is PVHSUDGQGHIIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F4N4O2/c1-9-20-4-5-23(9)12-3-2-10(6-11(12)16)7-21-14(25)22-8-13(24)15(17,18)19/h2-6,13,24H,7-8H2,1H3,(H2,21,22,25).
What are the key properties of 1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)urea?
1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)urea has a molecular weight of 360.31 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)urea is sourced from PubChem (CID 47768392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).