2,4-difluoro-N-[4-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-4-oxobutyl]benzamide

C20H19F5N2O3 — CID 37492052

IUPAC2,4-difluoro-N-[4-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-4-oxobutyl]benzamide
SMILESCN(Cc1ccc(OC(F)(F)F)cc1)C(=O)CCCNC(=O)c1ccc(F)cc1F
InChIInChI=1S/C20H19F5N2O3/c1-27(12-13-4-7-15(8-5-13)30-20(23,24)25)18(28)3-2-10-26-19(29)16-9-6-14(21)11-17(16)22/h4-9,11H,2-3,10,12H2,1H3,(H,26,29)
InChIKeyLMSWKNHUSVLGGJ-UHFFFAOYSA-N
MW430.37 g/mol
LogP4.03
Rot. Bonds8

About 2,4-difluoro-N-[4-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-4-oxobutyl]benzamide

2,4-difluoro-N-[4-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-4-oxobutyl]benzamide (PubChem CID 37492052) has the molecular formula C20H19F5N2O3 and a molecular weight of 430.37 g/mol. Its IUPAC name is 2,4-difluoro-N-[4-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-4-oxobutyl]benzamide.

Molecular Properties

Compound Name2,4-difluoro-N-[4-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-4-oxobutyl]benzamide
PubChem CID37492052
Molecular FormulaC20H19F5N2O3
Molecular Weight430.37 g/mol
Exact Mass430.13
IUPAC Name2,4-difluoro-N-[4-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-4-oxobutyl]benzamide
SMILESCN(Cc1ccc(OC(F)(F)F)cc1)C(=O)CCCNC(=O)c1ccc(F)cc1F
InChIInChI=1S/C20H19F5N2O3/c1-27(12-13-4-7-15(8-5-13)30-20(23,24)25)18(28)3-2-10-26-19(29)16-9-6-14(21)11-17(16)22/h4-9,11H,2-3,10,12H2,1H3,(H,26,29)
InChIKeyLMSWKNHUSVLGGJ-UHFFFAOYSA-N
XLogP4.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.37
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-difluoro-N-[4-[(4-fluorophenyl)methyl-methylamino]-4-oxobutyl]benzamide
CID 51192745
2,4-difluoro-N-[4-[2-hydroxyethyl(methyl)amino]-4-oxobutyl]benzamide
CID 110886148
2,4-difluoro-N-[3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-oxopropyl]benzamide
CID 29469634
2-ethoxy-N-[4-[(4-fluorophenyl)methyl-methylamino]-4-oxobutyl]benzamide
CID 55427222
N-methyl-N',N'-dipropyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pentanediamide
CID 56540605
N-[4-[(4-fluorophenyl)methyl-methylamino]-4-oxobutyl]benzamide
CID 51181138
3-[[benzyl(methyl)carbamoyl]amino]-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
CID 56540431
N-[3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-oxopropyl]-2,4-difluorobenzamide
CID 51220458
2,4-difluoro-N-[4-[methyl-(4-methylcyclohexyl)amino]-4-oxobutyl]benzamide
CID 32917114
N-[4-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]-4-oxobutyl]-2,4-difluorobenzamide
CID 24655942
N-[3-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-oxopropyl]-2,4-difluorobenzamide
CID 18168559
N-[3-[3-[benzyl(methyl)amino]propylamino]-3-oxopropyl]-2,4-difluorobenzamide
CID 29478462

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[4-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-4-oxobutyl]benzamide?
The IUPAC name of 2,4-difluoro-N-[4-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-4-oxobutyl]benzamide (CID 37492052) is 2,4-difluoro-N-[4-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-4-oxobutyl]benzamide.
What is the SMILES notation for 2,4-difluoro-N-[4-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-4-oxobutyl]benzamide?
The canonical SMILES for 2,4-difluoro-N-[4-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-4-oxobutyl]benzamide is CN(Cc1ccc(OC(F)(F)F)cc1)C(=O)CCCNC(=O)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[4-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-4-oxobutyl]benzamide?
The InChIKey is LMSWKNHUSVLGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F5N2O3/c1-27(12-13-4-7-15(8-5-13)30-20(23,24)25)18(28)3-2-10-26-19(29)16-9-6-14(21)11-17(16)22/h4-9,11H,2-3,10,12H2,1H3,(H,26,29).
What are the key properties of 2,4-difluoro-N-[4-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-4-oxobutyl]benzamide?
2,4-difluoro-N-[4-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-4-oxobutyl]benzamide has a molecular weight of 430.37 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[4-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-4-oxobutyl]benzamide is sourced from PubChem (CID 37492052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).