[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-oxobutan-2-yl]-methylcarbamic acid

C16H17Cl2F3N2O4 — CID 23117623

IUPAC[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-oxobutan-2-yl]-methylcarbamic acid
SMILESCN(CC(CC=O)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)O)C(=O)CC(F)(F)F
InChIInChI=1S/C16H17Cl2F3N2O4/c1-22(13(25)8-16(19,20)21)9-15(5-6-24,23(2)14(26)27)10-3-4-11(17)12(18)7-10/h3-4,6-7H,5,8-9H2,1-2H3,(H,26,27)
InChIKeyPSDLQHVFQLHBHP-UHFFFAOYSA-N
MW429.22 g/mol
LogP3.80
Rot. Bonds7

About [2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-oxobutan-2-yl]-methylcarbamic acid

[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 23117623) has the molecular formula C16H17Cl2F3N2O4 and a molecular weight of 429.22 g/mol. Its IUPAC name is [2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-oxobutan-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-oxobutan-2-yl]-methylcarbamic acid
PubChem CID23117623
Molecular FormulaC16H17Cl2F3N2O4
Molecular Weight429.22 g/mol
Exact Mass428.05
IUPAC Name[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-oxobutan-2-yl]-methylcarbamic acid
SMILESCN(CC(CC=O)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)O)C(=O)CC(F)(F)F
InChIInChI=1S/C16H17Cl2F3N2O4/c1-22(13(25)8-16(19,20)21)9-15(5-6-24,23(2)14(26)27)10-3-4-11(17)12(18)7-10/h3-4,6-7H,5,8-9H2,1-2H3,(H,26,27)
InChIKeyPSDLQHVFQLHBHP-UHFFFAOYSA-N
XLogP3.80
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.22
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-Dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-methylcarbamic acid
CID 23117568
tert-butyl[1-(3,3,3-trifluoro-N-methylpropanamido)-2-(S)-(3,4-dichlorophenyl)(4-penten-2-yl)]methylcarbamate
CID 58696252
Tert-butyl(1-(3,4-dichlorophenyl)-1-{[methyl-(3,3,3-trifluoro-propionyl)-amino]-methyl}-3-oxo-propyl)-methyl-carbamate
CID 58696253
tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate
CID 58696256
Tert-butyl(1-(3,4-dichlorophenyl)-1-{[methyl-(3,3,3-trifluoro-propionyl)-amino]-methyl}-3-butenyl)-methyl-carbamate
CID 58696281
Tert-butyl[1-{[(2-chloro-2,2-difluoroacetyl)-methylamino]-methyl}-1-(3,4-dichlorophenyl)-3-butenyl]methylcarbamate
CID 58696288
Tert-butyl(1-(3,4-dichlorophenyl)-1-{[methyl-(2,2,2-trifluoroacetyl)-amino]-methyl}-3-butenyl)-methyl-carbamate
CID 58696294
tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]pent-4-en-2-yl]-N-methylcarbamate
CID 58696304
tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate
CID 58696334
Tert-butyl[1-{[(2-chloro-2,2-difluoroacetyl)-methylamino]-methyl}-1-(3,4-dichlorophenyl)-3-oxo-propyl]methylcarbamate
CID 58696353
tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate
CID 58696391
[1-[(2-Chloro-2,2-difluoroacetyl)-methylamino]-2-(3,4-dichlorophenyl)pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid
CID 69495931

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-oxobutan-2-yl]-methylcarbamic acid?
The IUPAC name of [2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-oxobutan-2-yl]-methylcarbamic acid (CID 23117623) is [2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-oxobutan-2-yl]-methylcarbamic acid.
What is the SMILES notation for [2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-oxobutan-2-yl]-methylcarbamic acid?
The canonical SMILES for [2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-oxobutan-2-yl]-methylcarbamic acid is CN(CC(CC=O)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)O)C(=O)CC(F)(F)F.
What is the InChIKey of [2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-oxobutan-2-yl]-methylcarbamic acid?
The InChIKey is PSDLQHVFQLHBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2F3N2O4/c1-22(13(25)8-16(19,20)21)9-15(5-6-24,23(2)14(26)27)10-3-4-11(17)12(18)7-10/h3-4,6-7H,5,8-9H2,1-2H3,(H,26,27).
What are the key properties of [2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-oxobutan-2-yl]-methylcarbamic acid?
[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-oxobutan-2-yl]-methylcarbamic acid has a molecular weight of 429.22 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-oxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 23117623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).