1-(3-fluorophenyl)-3-(iodomethyl)-1-[[4-[1-[2-(2,2,2-trifluoroacetyl)hydrazinyl]ethenyl]phenyl]methyl]urea

C19H17F4IN4O2 — CID 162598389

IUPAC1-(3-fluorophenyl)-3-(iodomethyl)-1-[[4-[1-[2-(2,2,2-trifluoroacetyl)hydrazinyl]ethenyl]phenyl]methyl]urea
SMILESC=C(NNC(=O)C(F)(F)F)c1ccc(CN(C(=O)NCI)c2cccc(F)c2)cc1
InChIInChI=1S/C19H17F4IN4O2/c1-12(26-27-17(29)19(21,22)23)14-7-5-13(6-8-14)10-28(18(30)25-11-24)16-4-2-3-15(20)9-16/h2-9,26H,1,10-11H2,(H,25,30)(H,27,29)
InChIKeyUXPWNEUGRQBGOL-UHFFFAOYSA-N
MW536.27 g/mol
LogP4.09
Rot. Bonds7

About 1-(3-fluorophenyl)-3-(iodomethyl)-1-[[4-[1-[2-(2,2,2-trifluoroacetyl)hydrazinyl]ethenyl]phenyl]methyl]urea

1-(3-fluorophenyl)-3-(iodomethyl)-1-[[4-[1-[2-(2,2,2-trifluoroacetyl)hydrazinyl]ethenyl]phenyl]methyl]urea (PubChem CID 162598389) has the molecular formula C19H17F4IN4O2 and a molecular weight of 536.27 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-(iodomethyl)-1-[[4-[1-[2-(2,2,2-trifluoroacetyl)hydrazinyl]ethenyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-(iodomethyl)-1-[[4-[1-[2-(2,2,2-trifluoroacetyl)hydrazinyl]ethenyl]phenyl]methyl]urea
PubChem CID162598389
Molecular FormulaC19H17F4IN4O2
Molecular Weight536.27 g/mol
Exact Mass536.03
IUPAC Name1-(3-fluorophenyl)-3-(iodomethyl)-1-[[4-[1-[2-(2,2,2-trifluoroacetyl)hydrazinyl]ethenyl]phenyl]methyl]urea
SMILESC=C(NNC(=O)C(F)(F)F)c1ccc(CN(C(=O)NCI)c2cccc(F)c2)cc1
InChIInChI=1S/C19H17F4IN4O2/c1-12(26-27-17(29)19(21,22)23)14-7-5-13(6-8-14)10-28(18(30)25-11-24)16-4-2-3-15(20)9-16/h2-9,26H,1,10-11H2,(H,25,30)(H,27,29)
InChIKeyUXPWNEUGRQBGOL-UHFFFAOYSA-N
XLogP4.09
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.27
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-1-phenyl-1-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]urea
CID 134584626
1-benzyl-3-[(3-fluorophenyl)methyl]-1-phenylurea
CID 108898536
N-phenyl-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]benzamide
CID 126544300
N-(3-fluorophenyl)-N-[[4-(4-hydroxyphenyl)phenyl]methyl]benzamide
CID 156654005
N-(3-fluorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]methanesulfonamide
CID 126507841
4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid
CID 71254804
4-[(3-fluoro-N-formylanilino)methyl]benzoic acid
CID 20848164
1-benzyl-3-[(4-fluorophenyl)methyl]-1-phenylurea
CID 108867698
3-fluoro-N-[3-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42859475
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(4-fluorophenyl)methyl-(prop-2-enylcarbamoyl)amino]phenyl]acetamide
CID 46056381
2-[3-[tert-butylcarbamoyl-[(4-fluorophenyl)methyl]amino]phenyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 46056347
2-chloro-N-(3-fluorophenyl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 39442898

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-(iodomethyl)-1-[[4-[1-[2-(2,2,2-trifluoroacetyl)hydrazinyl]ethenyl]phenyl]methyl]urea?
The IUPAC name of 1-(3-fluorophenyl)-3-(iodomethyl)-1-[[4-[1-[2-(2,2,2-trifluoroacetyl)hydrazinyl]ethenyl]phenyl]methyl]urea (CID 162598389) is 1-(3-fluorophenyl)-3-(iodomethyl)-1-[[4-[1-[2-(2,2,2-trifluoroacetyl)hydrazinyl]ethenyl]phenyl]methyl]urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-(iodomethyl)-1-[[4-[1-[2-(2,2,2-trifluoroacetyl)hydrazinyl]ethenyl]phenyl]methyl]urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-(iodomethyl)-1-[[4-[1-[2-(2,2,2-trifluoroacetyl)hydrazinyl]ethenyl]phenyl]methyl]urea is C=C(NNC(=O)C(F)(F)F)c1ccc(CN(C(=O)NCI)c2cccc(F)c2)cc1.
What is the InChIKey of 1-(3-fluorophenyl)-3-(iodomethyl)-1-[[4-[1-[2-(2,2,2-trifluoroacetyl)hydrazinyl]ethenyl]phenyl]methyl]urea?
The InChIKey is UXPWNEUGRQBGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4IN4O2/c1-12(26-27-17(29)19(21,22)23)14-7-5-13(6-8-14)10-28(18(30)25-11-24)16-4-2-3-15(20)9-16/h2-9,26H,1,10-11H2,(H,25,30)(H,27,29).
What are the key properties of 1-(3-fluorophenyl)-3-(iodomethyl)-1-[[4-[1-[2-(2,2,2-trifluoroacetyl)hydrazinyl]ethenyl]phenyl]methyl]urea?
1-(3-fluorophenyl)-3-(iodomethyl)-1-[[4-[1-[2-(2,2,2-trifluoroacetyl)hydrazinyl]ethenyl]phenyl]methyl]urea has a molecular weight of 536.27 g/mol, XLogP of 4.09, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-(iodomethyl)-1-[[4-[1-[2-(2,2,2-trifluoroacetyl)hydrazinyl]ethenyl]phenyl]methyl]urea is sourced from PubChem (CID 162598389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).