1-(5-azido-4,4-difluoro-1-hydroxypentan-2-yl)-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea

C14H17ClF3N5O2 — CID 76654978

IUPAC1-(5-azido-4,4-difluoro-1-hydroxypentan-2-yl)-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea
SMILESCN(C(=O)NCc1cccc(F)c1Cl)C(CO)CC(F)(F)CN=[N+]=[N-]
InChIInChI=1S/C14H17ClF3N5O2/c1-23(10(7-24)5-14(17,18)8-21-22-19)13(25)20-6-9-3-2-4-11(16)12(9)15/h2-4,10,24H,5-8H2,1H3,(H,20,25)
InChIKeyBMNZKACIUYGSPV-UHFFFAOYSA-N
MW379.77 g/mol
LogP3.32
Rot. Bonds8

About 1-(5-azido-4,4-difluoro-1-hydroxypentan-2-yl)-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea

1-(5-azido-4,4-difluoro-1-hydroxypentan-2-yl)-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea (PubChem CID 76654978) has the molecular formula C14H17ClF3N5O2 and a molecular weight of 379.77 g/mol. Its IUPAC name is 1-(5-azido-4,4-difluoro-1-hydroxypentan-2-yl)-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name1-(5-azido-4,4-difluoro-1-hydroxypentan-2-yl)-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea
PubChem CID76654978
Molecular FormulaC14H17ClF3N5O2
Molecular Weight379.77 g/mol
Exact Mass379.10
IUPAC Name1-(5-azido-4,4-difluoro-1-hydroxypentan-2-yl)-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea
SMILESCN(C(=O)NCc1cccc(F)c1Cl)C(CO)CC(F)(F)CN=[N+]=[N-]
InChIInChI=1S/C14H17ClF3N5O2/c1-23(10(7-24)5-14(17,18)8-21-22-19)13(25)20-6-9-3-2-4-11(16)12(9)15/h2-4,10,24H,5-8H2,1H3,(H,20,25)
InChIKeyBMNZKACIUYGSPV-UHFFFAOYSA-N
XLogP3.32
TPSA101.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.77
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-5-azido-4,4-difluoro-1-hydroxypentan-2-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea;(2S)-5-azido-4,4-difluoro-2-(methylamino)pentan-1-ol;(4-nitrophenyl) N-[(2-chloro-3-fluorophenyl)methyl]carbamate;oxolane;sulfane
CID 159644242
3-[(2-chloro-3-fluorophenyl)methyl]-1-(1-hydroxy-3-pyridin-2-ylpropan-2-yl)-1-methylurea
CID 66622306
3-[(2-chloro-3-fluorophenyl)methyl]-1-[(2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropan-2-yl]-1-methylurea;sulfane
CID 160918985
[(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-2,2-dimethylpentyl] dihydrogen phosphate
CID 123138922
3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-pent-4-en-2-yl]urea
CID 123426568
[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4,4-difluoro-5-isocyanatopentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 140542279
1-(5-amino-5-methylhexan-3-yl)-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea
CID 143764066
3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-5-oxo-5-piperazin-1-ylpentan-2-yl]urea
CID 91807966
bis(tert-butyl 4-[(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[[5-(3-fluorophenyl)-1,2-oxazol-3-yl]carbamoyloxy]pentanoyl]piperazine-1-carboxylate);tert-butyl 4-[(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-hydroxypentanoyl]piperazine-1-carboxylate;5-(3-fluorophenyl)-1,2-oxazole-3-carbonyl azide;sulfane
CID 161047181
tert-butyl N-[(2-chloro-3-fluorophenyl)methyl]carbamate
CID 137347631
[3-[(2-aminoacetyl)amino]-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]propyl]-(6-fluoroisoquinolin-3-yl)carbamic acid
CID 91181437
[(2S,4R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4,5-dihydroxypentyl] 3-(6-fluoroisoquinolin-3-yl)propanoate
CID 143763428

Frequently Asked Questions

What is the IUPAC name of 1-(5-azido-4,4-difluoro-1-hydroxypentan-2-yl)-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea?
The IUPAC name of 1-(5-azido-4,4-difluoro-1-hydroxypentan-2-yl)-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea (CID 76654978) is 1-(5-azido-4,4-difluoro-1-hydroxypentan-2-yl)-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea.
What is the SMILES notation for 1-(5-azido-4,4-difluoro-1-hydroxypentan-2-yl)-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea?
The canonical SMILES for 1-(5-azido-4,4-difluoro-1-hydroxypentan-2-yl)-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea is CN(C(=O)NCc1cccc(F)c1Cl)C(CO)CC(F)(F)CN=[N+]=[N-].
What is the InChIKey of 1-(5-azido-4,4-difluoro-1-hydroxypentan-2-yl)-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea?
The InChIKey is BMNZKACIUYGSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClF3N5O2/c1-23(10(7-24)5-14(17,18)8-21-22-19)13(25)20-6-9-3-2-4-11(16)12(9)15/h2-4,10,24H,5-8H2,1H3,(H,20,25).
What are the key properties of 1-(5-azido-4,4-difluoro-1-hydroxypentan-2-yl)-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea?
1-(5-azido-4,4-difluoro-1-hydroxypentan-2-yl)-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea has a molecular weight of 379.77 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-azido-4,4-difluoro-1-hydroxypentan-2-yl)-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea is sourced from PubChem (CID 76654978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).