[1-[(2-chloro-2,2-difluoroacetyl)-methylamino]-2-(3,4-dichlorophenyl)pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid

C20H25Cl3F2N2O3 — CID 69495931

IUPAC[1-[(2-chloro-2,2-difluoroacetyl)-methylamino]-2-(3,4-dichlorophenyl)pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid
SMILESC=CCC(CN(C)C(=O)C(F)(F)Cl)(c1ccc(Cl)c(Cl)c1)N(CC(C)(C)C)C(=O)O
InChIInChI=1S/C20H25Cl3F2N2O3/c1-6-9-19(12-26(5)16(28)20(23,24)25,13-7-8-14(21)15(22)10-13)27(17(29)30)11-18(2,3)4/h6-8,10H,1,9,11-12H2,2-5H3,(H,29,30)
InChIKeyHUWWDFTUAVVLHE-UHFFFAOYSA-N
MW485.79 g/mol
LogP6.08
Rot. Bonds8

About [1-[(2-chloro-2,2-difluoroacetyl)-methylamino]-2-(3,4-dichlorophenyl)pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid

[1-[(2-chloro-2,2-difluoroacetyl)-methylamino]-2-(3,4-dichlorophenyl)pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid (PubChem CID 69495931) has the molecular formula C20H25Cl3F2N2O3 and a molecular weight of 485.79 g/mol. Its IUPAC name is [1-[(2-chloro-2,2-difluoroacetyl)-methylamino]-2-(3,4-dichlorophenyl)pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid.

Molecular Properties

Compound Name[1-[(2-chloro-2,2-difluoroacetyl)-methylamino]-2-(3,4-dichlorophenyl)pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid
PubChem CID69495931
Molecular FormulaC20H25Cl3F2N2O3
Molecular Weight485.79 g/mol
Exact Mass484.09
IUPAC Name[1-[(2-chloro-2,2-difluoroacetyl)-methylamino]-2-(3,4-dichlorophenyl)pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid
SMILESC=CCC(CN(C)C(=O)C(F)(F)Cl)(c1ccc(Cl)c(Cl)c1)N(CC(C)(C)C)C(=O)O
InChIInChI=1S/C20H25Cl3F2N2O3/c1-6-9-19(12-26(5)16(28)20(23,24)25,13-7-8-14(21)15(22)10-13)27(17(29)30)11-18(2,3)4/h6-8,10H,1,9,11-12H2,2-5H3,(H,29,30)
InChIKeyHUWWDFTUAVVLHE-UHFFFAOYSA-N
XLogP6.08
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.79
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
[2-(3,4-Dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-methylcarbamic acid
CID 23117568
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
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-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

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chloro-2,2-difluoroacetyl)-methylamino]-2-(3,4-dichlorophenyl)pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid?
The IUPAC name of [1-[(2-chloro-2,2-difluoroacetyl)-methylamino]-2-(3,4-dichlorophenyl)pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid (CID 69495931) is [1-[(2-chloro-2,2-difluoroacetyl)-methylamino]-2-(3,4-dichlorophenyl)pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid.
What is the SMILES notation for [1-[(2-chloro-2,2-difluoroacetyl)-methylamino]-2-(3,4-dichlorophenyl)pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid?
The canonical SMILES for [1-[(2-chloro-2,2-difluoroacetyl)-methylamino]-2-(3,4-dichlorophenyl)pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid is C=CCC(CN(C)C(=O)C(F)(F)Cl)(c1ccc(Cl)c(Cl)c1)N(CC(C)(C)C)C(=O)O.
What is the InChIKey of [1-[(2-chloro-2,2-difluoroacetyl)-methylamino]-2-(3,4-dichlorophenyl)pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid?
The InChIKey is HUWWDFTUAVVLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl3F2N2O3/c1-6-9-19(12-26(5)16(28)20(23,24)25,13-7-8-14(21)15(22)10-13)27(17(29)30)11-18(2,3)4/h6-8,10H,1,9,11-12H2,2-5H3,(H,29,30).
What are the key properties of [1-[(2-chloro-2,2-difluoroacetyl)-methylamino]-2-(3,4-dichlorophenyl)pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid?
[1-[(2-chloro-2,2-difluoroacetyl)-methylamino]-2-(3,4-dichlorophenyl)pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid has a molecular weight of 485.79 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chloro-2,2-difluoroacetyl)-methylamino]-2-(3,4-dichlorophenyl)pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid is sourced from PubChem (CID 69495931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).