[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)-4,5-dihydroxypentyl]carbamic acid

C16H19Cl3F2N2O5 — CID 23117576

IUPAC[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)-4,5-dihydroxypentyl]carbamic acid
SMILESCN(CC(CNC(=O)O)(CC(O)CO)c1ccc(Cl)c(Cl)c1)C(=O)C(F)(F)Cl
InChIInChI=1S/C16H19Cl3F2N2O5/c1-23(13(26)16(19,20)21)8-15(5-10(25)6-24,7-22-14(27)28)9-2-3-11(17)12(18)4-9/h2-4,10,22,24-25H,5-8H2,1H3,(H,27,28)
InChIKeyASXMVZMIYLEUOL-UHFFFAOYSA-N
MW463.69 g/mol
LogP2.53
Rot. Bonds9

About [2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)-4,5-dihydroxypentyl]carbamic acid

[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)-4,5-dihydroxypentyl]carbamic acid (PubChem CID 23117576) has the molecular formula C16H19Cl3F2N2O5 and a molecular weight of 463.69 g/mol. Its IUPAC name is [2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)-4,5-dihydroxypentyl]carbamic acid.

Molecular Properties

Compound Name[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)-4,5-dihydroxypentyl]carbamic acid
PubChem CID23117576
Molecular FormulaC16H19Cl3F2N2O5
Molecular Weight463.69 g/mol
Exact Mass462.03
IUPAC Name[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)-4,5-dihydroxypentyl]carbamic acid
SMILESCN(CC(CNC(=O)O)(CC(O)CO)c1ccc(Cl)c(Cl)c1)C(=O)C(F)(F)Cl
InChIInChI=1S/C16H19Cl3F2N2O5/c1-23(13(26)16(19,20)21)8-15(5-10(25)6-24,7-22-14(27)28)9-2-3-11(17)12(18)4-9/h2-4,10,22,24-25H,5-8H2,1H3,(H,27,28)
InChIKeyASXMVZMIYLEUOL-UHFFFAOYSA-N
XLogP2.53
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.69
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(2-Chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamic acid
CID 23117630
[2-(3,4-Dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-methylcarbamic acid
CID 23117637
tert-Butyl[1-{[(2-chloro-2,2-difluoroacetyl)-methylamino]-methyl}-1-(3,4-dichlorophenyl)-3,4-dihydroxybutyl]methylcarbamate
CID 58696250
tert-butyl N-[2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl-(2,2,2-trifluoroacetyl)amino]pentan-2-yl]-N-methylcarbamate
CID 58696329
tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl-(2,2,2-trifluoroacetyl)amino]pentan-2-yl]-N-methylcarbamate
CID 58696369
[4-[[(2-Chloro-2,2-difluoroacetyl)-methylamino]methyl]-4-(3,4-dichlorophenyl)-2,2-dimethylhept-6-en-3-yl]carbamic acid
CID 69495928
tert-butyl-[(2S)-2-(3,4-dichlorophenyl)-4,5-dihydroxy-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pentyl]carbamic acid
CID 69495940
[4-(3,4-Dichlorophenyl)-6,7-dihydroxy-2,2-dimethyl-4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]heptan-3-yl]carbamic acid
CID 69495941
Tert-butyl-[2-(3,4-dichlorophenyl)-4,5-dihydroxy-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pentyl]carbamic acid
CID 69495942
[2-(3,4-Dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-(2,2-dimethylpropyl)carbamic acid
CID 69495943
[4-[[(2-Chloro-2,2-difluoroacetyl)-methylamino]methyl]-4-(3,4-dichlorophenyl)-6,7-dihydroxy-2,2-dimethylheptan-3-yl]carbamic acid
CID 69496043
Tert-butyl-[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)-4,5-dihydroxypentyl]carbamic acid
CID 69496044

Frequently Asked Questions

What is the IUPAC name of [2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)-4,5-dihydroxypentyl]carbamic acid?
The IUPAC name of [2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)-4,5-dihydroxypentyl]carbamic acid (CID 23117576) is [2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)-4,5-dihydroxypentyl]carbamic acid.
What is the SMILES notation for [2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)-4,5-dihydroxypentyl]carbamic acid?
The canonical SMILES for [2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)-4,5-dihydroxypentyl]carbamic acid is CN(CC(CNC(=O)O)(CC(O)CO)c1ccc(Cl)c(Cl)c1)C(=O)C(F)(F)Cl.
What is the InChIKey of [2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)-4,5-dihydroxypentyl]carbamic acid?
The InChIKey is ASXMVZMIYLEUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl3F2N2O5/c1-23(13(26)16(19,20)21)8-15(5-10(25)6-24,7-22-14(27)28)9-2-3-11(17)12(18)4-9/h2-4,10,22,24-25H,5-8H2,1H3,(H,27,28).
What are the key properties of [2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)-4,5-dihydroxypentyl]carbamic acid?
[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)-4,5-dihydroxypentyl]carbamic acid has a molecular weight of 463.69 g/mol, XLogP of 2.53, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)-4,5-dihydroxypentyl]carbamic acid is sourced from PubChem (CID 23117576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).