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

C17H19Cl2F3N2O3 — CID 23117568

IUPAC[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-methylcarbamic acid
SMILESC=CCC(CN(C)C(=O)CC(F)(F)F)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)O
InChIInChI=1S/C17H19Cl2F3N2O3/c1-4-7-16(24(3)15(26)27,11-5-6-12(18)13(19)8-11)10-23(2)14(25)9-17(20,21)22/h4-6,8H,1,7,9-10H2,2-3H3,(H,26,27)
InChIKeyTTYLDOCWDLHVHK-UHFFFAOYSA-N
MW427.25 g/mol
LogP4.79
Rot. Bonds7

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

[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-methylcarbamic acid (PubChem CID 23117568) has the molecular formula C17H19Cl2F3N2O3 and a molecular weight of 427.25 g/mol. Its IUPAC name is [2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-methylcarbamic acid
PubChem CID23117568
Molecular FormulaC17H19Cl2F3N2O3
Molecular Weight427.25 g/mol
Exact Mass426.07
IUPAC Name[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-methylcarbamic acid
SMILESC=CCC(CN(C)C(=O)CC(F)(F)F)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)O
InChIInChI=1S/C17H19Cl2F3N2O3/c1-4-7-16(24(3)15(26)27,11-5-6-12(18)13(19)8-11)10-23(2)14(25)9-17(20,21)22/h4-6,8H,1,7,9-10H2,2-3H3,(H,26,27)
InChIKeyTTYLDOCWDLHVHK-UHFFFAOYSA-N
XLogP4.79
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.25
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[acetyl(methyl)amino]-N-[1-(3,4-dichlorophenyl)cyclopropyl]acetamide
CID 47461259
2-[[2-[2-(3,4-Dichlorophenyl)propan-2-ylamino]acetyl]amino]acetic acid
CID 91647854
N-[2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-3,3,3-trifluoro-N-methylpropanamide
CID 18761079
N-[2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-2,2,2-trifluoro-N-methylacetamide
CID 23117591
[2-(3,4-Dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-oxobutan-2-yl]-methylcarbamic acid
CID 23117623
[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
N-[2-(S)-(3,4-Dichlorophenyl)-2-(methylamino)-4-pentenyl]-3,3,3-trifluoro-N-methylpropanamide
CID 58696249
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

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-methylcarbamic acid?
The IUPAC name of [2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-methylcarbamic acid (CID 23117568) is [2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-methylcarbamic acid.
What is the SMILES notation for [2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-methylcarbamic acid?
The canonical SMILES for [2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-methylcarbamic acid is C=CCC(CN(C)C(=O)CC(F)(F)F)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)O.
What is the InChIKey of [2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-methylcarbamic acid?
The InChIKey is TTYLDOCWDLHVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2F3N2O3/c1-4-7-16(24(3)15(26)27,11-5-6-12(18)13(19)8-11)10-23(2)14(25)9-17(20,21)22/h4-6,8H,1,7,9-10H2,2-3H3,(H,26,27).
What are the key properties of [2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-methylcarbamic acid?
[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-methylcarbamic acid has a molecular weight of 427.25 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-methylcarbamic acid is sourced from PubChem (CID 23117568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).