2,3,5,6-tetrafluoro-1-N,4-N-bis[(3S)-2-methylpentan-3-yl]benzene-1,4-dicarboxamide

C20H28F4N2O2 — CID 99794491

IUPAC2,3,5,6-tetrafluoro-1-N,4-N-bis[(3S)-2-methylpentan-3-yl]benzene-1,4-dicarboxamide
SMILESCC[C@H](NC(=O)c1c(F)c(F)c(C(=O)N[C@@H](CC)C(C)C)c(F)c1F)C(C)C
InChIInChI=1S/C20H28F4N2O2/c1-7-11(9(3)4)25-19(27)13-15(21)17(23)14(18(24)16(13)22)20(28)26-12(8-2)10(5)6/h9-12H,7-8H2,1-6H3,(H,25,27)(H,26,28)/t11-,12-/m0/s1
InChIKeyTVKFJDIRXKMZFL-RYUDHWBXSA-N
MW404.45 g/mol
LogP4.57
Rot. Bonds8

About 2,3,5,6-tetrafluoro-1-N,4-N-bis[(3S)-2-methylpentan-3-yl]benzene-1,4-dicarboxamide

2,3,5,6-tetrafluoro-1-N,4-N-bis[(3S)-2-methylpentan-3-yl]benzene-1,4-dicarboxamide (PubChem CID 99794491) has the molecular formula C20H28F4N2O2 and a molecular weight of 404.45 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-1-N,4-N-bis[(3S)-2-methylpentan-3-yl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-1-N,4-N-bis[(3S)-2-methylpentan-3-yl]benzene-1,4-dicarboxamide
PubChem CID99794491
Molecular FormulaC20H28F4N2O2
Molecular Weight404.45 g/mol
Exact Mass404.21
IUPAC Name2,3,5,6-tetrafluoro-1-N,4-N-bis[(3S)-2-methylpentan-3-yl]benzene-1,4-dicarboxamide
SMILESCC[C@H](NC(=O)c1c(F)c(F)c(C(=O)N[C@@H](CC)C(C)C)c(F)c1F)C(C)C
InChIInChI=1S/C20H28F4N2O2/c1-7-11(9(3)4)25-19(27)13-15(21)17(23)14(18(24)16(13)22)20(28)26-12(8-2)10(5)6/h9-12H,7-8H2,1-6H3,(H,25,27)(H,26,28)/t11-,12-/m0/s1
InChIKeyTVKFJDIRXKMZFL-RYUDHWBXSA-N
XLogP4.57
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2,3,5,6-tetrafluoro-1-N,4-N-bis[(3S)-2-methylpentan-3-yl]benzene-1,4-dicarboxamide with MolForge

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Related Compounds

N-(1-amino-3-methylbutan-2-yl)-2,3,4,5,6-pentafluorobenzamide
CID 65190943
3,5-dibromo-N-(2-methylpentan-3-yl)benzamide
CID 107980373
(2S)-3-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoic acid
CID 61136274
2,3,4,5,6-pentafluoro-N-pent-1-yn-3-ylbenzamide
CID 114160990
N-(5-bromopentan-2-yl)-2,3,4,5,6-pentafluorobenzamide
CID 114316556
4-bromo-2-fluoro-N-(2-methylpentan-3-yl)benzamide
CID 54949695
2,5-difluoro-3-(2-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 65371574
2-hydroxy-N-(2-methylpentan-3-yl)benzamide
CID 61465472
2,3,5,6-tetrafluoro-4-methyl-N-(2-methylbutyl)benzamide
CID 139319313
2,6-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
CID 79253084
2-(2-methylpentan-3-ylcarbamoylamino)propanoic acid
CID 61470917
4-bromo-1-methyl-N-(2-methylpentan-3-yl)pyrrole-2-carboxamide
CID 61470818

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-1-N,4-N-bis[(3S)-2-methylpentan-3-yl]benzene-1,4-dicarboxamide?
The IUPAC name of 2,3,5,6-tetrafluoro-1-N,4-N-bis[(3S)-2-methylpentan-3-yl]benzene-1,4-dicarboxamide (CID 99794491) is 2,3,5,6-tetrafluoro-1-N,4-N-bis[(3S)-2-methylpentan-3-yl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 2,3,5,6-tetrafluoro-1-N,4-N-bis[(3S)-2-methylpentan-3-yl]benzene-1,4-dicarboxamide?
The canonical SMILES for 2,3,5,6-tetrafluoro-1-N,4-N-bis[(3S)-2-methylpentan-3-yl]benzene-1,4-dicarboxamide is CC[C@H](NC(=O)c1c(F)c(F)c(C(=O)N[C@@H](CC)C(C)C)c(F)c1F)C(C)C.
What is the InChIKey of 2,3,5,6-tetrafluoro-1-N,4-N-bis[(3S)-2-methylpentan-3-yl]benzene-1,4-dicarboxamide?
The InChIKey is TVKFJDIRXKMZFL-RYUDHWBXSA-N. The full InChI is InChI=1S/C20H28F4N2O2/c1-7-11(9(3)4)25-19(27)13-15(21)17(23)14(18(24)16(13)22)20(28)26-12(8-2)10(5)6/h9-12H,7-8H2,1-6H3,(H,25,27)(H,26,28)/t11-,12-/m0/s1.
What are the key properties of 2,3,5,6-tetrafluoro-1-N,4-N-bis[(3S)-2-methylpentan-3-yl]benzene-1,4-dicarboxamide?
2,3,5,6-tetrafluoro-1-N,4-N-bis[(3S)-2-methylpentan-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 404.45 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-1-N,4-N-bis[(3S)-2-methylpentan-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 99794491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).