[4-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-4-(3,4-dichlorophenyl)-2,2-dimethylhept-6-en-3-yl]carbamic acid

C20H25Cl3F2N2O3 — CID 69495928

IUPAC[4-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-4-(3,4-dichlorophenyl)-2,2-dimethylhept-6-en-3-yl]carbamic acid
SMILESC=CCC(CN(C)C(=O)C(F)(F)Cl)(c1ccc(Cl)c(Cl)c1)C(NC(=O)O)C(C)(C)C
InChIInChI=1S/C20H25Cl3F2N2O3/c1-6-9-19(11-27(5)16(28)20(23,24)25,12-7-8-13(21)14(22)10-12)15(18(2,3)4)26-17(29)30/h6-8,10,15,26H,1,9,11H2,2-5H3,(H,29,30)
InChIKeyBASISDPGYYYXIX-UHFFFAOYSA-N
MW485.79 g/mol
LogP5.78
Rot. Bonds8

About [4-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-4-(3,4-dichlorophenyl)-2,2-dimethylhept-6-en-3-yl]carbamic acid

[4-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-4-(3,4-dichlorophenyl)-2,2-dimethylhept-6-en-3-yl]carbamic acid (PubChem CID 69495928) has the molecular formula C20H25Cl3F2N2O3 and a molecular weight of 485.79 g/mol. Its IUPAC name is [4-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-4-(3,4-dichlorophenyl)-2,2-dimethylhept-6-en-3-yl]carbamic acid.

Molecular Properties

Compound Name[4-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-4-(3,4-dichlorophenyl)-2,2-dimethylhept-6-en-3-yl]carbamic acid
PubChem CID69495928
Molecular FormulaC20H25Cl3F2N2O3
Molecular Weight485.79 g/mol
Exact Mass484.09
IUPAC Name[4-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-4-(3,4-dichlorophenyl)-2,2-dimethylhept-6-en-3-yl]carbamic acid
SMILESC=CCC(CN(C)C(=O)C(F)(F)Cl)(c1ccc(Cl)c(Cl)c1)C(NC(=O)O)C(C)(C)C
InChIInChI=1S/C20H25Cl3F2N2O3/c1-6-9-19(11-27(5)16(28)20(23,24)25,12-7-8-13(21)14(22)10-12)15(18(2,3)4)26-17(29)30/h6-8,10,15,26H,1,9,11H2,2-5H3,(H,29,30)
InChIKeyBASISDPGYYYXIX-UHFFFAOYSA-N
XLogP5.78
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.79
LogP ≤ 55.78
H-Bond Donors ≤ 52
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-Chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)-4-oxobutyl]carbamic acid
CID 23117531
[2-(3,4-Dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-methylcarbamic acid
CID 23117568
[2-[[(2-Chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)-4,5-dihydroxypentyl]carbamic acid
CID 23117576
[2-[[(2-Chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamic acid
CID 23117630
2-[2-[(3S)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethylamino]-3,3,3-trifluoro-N,N-dimethylpropanamide
CID 46244219
N-[2-[(3S)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl]-2,2,2-trifluoroacetamide
CID 46244924
N-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]-2,2,2-trifluoro-N-methylacetamide
CID 57741626
tert-butyl 3-(3,4-dichlorophenyl)-3-[2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]ethyl]piperidine-1-carboxylate
CID 68654879
tert-butyl (3S)-3-(3,4-dichlorophenyl)-3-[2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]ethyl]piperidine-1-carboxylate
CID 68654880
Tert-butyl 3-(3,4-dichlorophenyl)-3-[2-(1,1,1-trifluoropropan-2-ylamino)ethyl]piperidine-1-carboxylate
CID 68654881
[4-[[(3-Chloro-3,3-difluoro-2-oxopropyl)amino]methyl]-4-(3,4-dichlorophenyl)-2,2-dimethylhept-6-en-3-yl]carbamic acid
CID 69495924
Tert-butyl-[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamic acid
CID 69495926

Frequently Asked Questions

What is the IUPAC name of [4-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-4-(3,4-dichlorophenyl)-2,2-dimethylhept-6-en-3-yl]carbamic acid?
The IUPAC name of [4-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-4-(3,4-dichlorophenyl)-2,2-dimethylhept-6-en-3-yl]carbamic acid (CID 69495928) is [4-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-4-(3,4-dichlorophenyl)-2,2-dimethylhept-6-en-3-yl]carbamic acid.
What is the SMILES notation for [4-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-4-(3,4-dichlorophenyl)-2,2-dimethylhept-6-en-3-yl]carbamic acid?
The canonical SMILES for [4-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-4-(3,4-dichlorophenyl)-2,2-dimethylhept-6-en-3-yl]carbamic acid is C=CCC(CN(C)C(=O)C(F)(F)Cl)(c1ccc(Cl)c(Cl)c1)C(NC(=O)O)C(C)(C)C.
What is the InChIKey of [4-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-4-(3,4-dichlorophenyl)-2,2-dimethylhept-6-en-3-yl]carbamic acid?
The InChIKey is BASISDPGYYYXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl3F2N2O3/c1-6-9-19(11-27(5)16(28)20(23,24)25,12-7-8-13(21)14(22)10-12)15(18(2,3)4)26-17(29)30/h6-8,10,15,26H,1,9,11H2,2-5H3,(H,29,30).
What are the key properties of [4-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-4-(3,4-dichlorophenyl)-2,2-dimethylhept-6-en-3-yl]carbamic acid?
[4-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-4-(3,4-dichlorophenyl)-2,2-dimethylhept-6-en-3-yl]carbamic acid has a molecular weight of 485.79 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-4-(3,4-dichlorophenyl)-2,2-dimethylhept-6-en-3-yl]carbamic acid is sourced from PubChem (CID 69495928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).