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

C14H19ClF3N3O2 — CID 90243257

IUPAC1-[(2S)-5-amino-4,4-difluoro-1-hydroxypentan-2-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea
SMILESCN(C(=O)NCc1cccc(F)c1Cl)[C@H](CO)CC(F)(F)CN
InChIInChI=1S/C14H19ClF3N3O2/c1-21(10(7-22)5-14(17,18)8-19)13(23)20-6-9-3-2-4-11(16)12(9)15/h2-4,10,22H,5-8,19H2,1H3,(H,20,23)/t10-/m0/s1
InChIKeyICUYQXSCUUIUBH-JTQLQIEISA-N
MW353.77 g/mol
LogP1.97
Rot. Bonds7

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

1-[(2S)-5-amino-4,4-difluoro-1-hydroxypentan-2-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea (PubChem CID 90243257) has the molecular formula C14H19ClF3N3O2 and a molecular weight of 353.77 g/mol. Its IUPAC name is 1-[(2S)-5-amino-4,4-difluoro-1-hydroxypentan-2-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name1-[(2S)-5-amino-4,4-difluoro-1-hydroxypentan-2-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea
PubChem CID90243257
Molecular FormulaC14H19ClF3N3O2
Molecular Weight353.77 g/mol
Exact Mass353.11
IUPAC Name1-[(2S)-5-amino-4,4-difluoro-1-hydroxypentan-2-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea
SMILESCN(C(=O)NCc1cccc(F)c1Cl)[C@H](CO)CC(F)(F)CN
InChIInChI=1S/C14H19ClF3N3O2/c1-21(10(7-22)5-14(17,18)8-19)13(23)20-6-9-3-2-4-11(16)12(9)15/h2-4,10,22H,5-8,19H2,1H3,(H,20,23)/t10-/m0/s1
InChIKeyICUYQXSCUUIUBH-JTQLQIEISA-N
XLogP1.97
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.77
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(2S)-5-amino-4,4-difluoro-1-hydroxypentan-2-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea with MolForge

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Related Compounds

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3-[(4-Chloro-3-methylphenyl)methyl]-1-(2-hydroxyethyl)-1-methylurea
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1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-[(2S)-5-hydroxypentan-2-yl]urea
CID 97054883
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(S)-1-(1-(tert-butyldimethylsilyloxy)pent-4-en-2-yl)-3-(2-chloro-3-fluorobenzyl)-1-methylurea
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methyl (4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-hydroxypentanoate
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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-5-amino-4,4-difluoro-1-hydroxypentan-2-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea?
The IUPAC name of 1-[(2S)-5-amino-4,4-difluoro-1-hydroxypentan-2-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea (CID 90243257) is 1-[(2S)-5-amino-4,4-difluoro-1-hydroxypentan-2-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea.
What is the SMILES notation for 1-[(2S)-5-amino-4,4-difluoro-1-hydroxypentan-2-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea?
The canonical SMILES for 1-[(2S)-5-amino-4,4-difluoro-1-hydroxypentan-2-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea is CN(C(=O)NCc1cccc(F)c1Cl)[C@H](CO)CC(F)(F)CN.
What is the InChIKey of 1-[(2S)-5-amino-4,4-difluoro-1-hydroxypentan-2-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea?
The InChIKey is ICUYQXSCUUIUBH-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19ClF3N3O2/c1-21(10(7-22)5-14(17,18)8-19)13(23)20-6-9-3-2-4-11(16)12(9)15/h2-4,10,22H,5-8,19H2,1H3,(H,20,23)/t10-/m0/s1.
What are the key properties of 1-[(2S)-5-amino-4,4-difluoro-1-hydroxypentan-2-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea?
1-[(2S)-5-amino-4,4-difluoro-1-hydroxypentan-2-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea has a molecular weight of 353.77 g/mol, XLogP of 1.97, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-5-amino-4,4-difluoro-1-hydroxypentan-2-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea is sourced from PubChem (CID 90243257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).