3,4-difluoro-2-[2-fluoro-4-[(2S)-2-methylbutyl]anilino]-N-(2-hydroxyethoxy)benzamide

C20H23F3N2O3 — CID 87923083

IUPAC3,4-difluoro-2-[2-fluoro-4-[(2S)-2-methylbutyl]anilino]-N-(2-hydroxyethoxy)benzamide
SMILESCC[C@H](C)Cc1ccc(Nc2c(C(=O)NOCCO)ccc(F)c2F)c(F)c1
InChIInChI=1S/C20H23F3N2O3/c1-3-12(2)10-13-4-7-17(16(22)11-13)24-19-14(5-6-15(21)18(19)23)20(27)25-28-9-8-26/h4-7,11-12,24,26H,3,8-10H2,1-2H3,(H,25,27)/t12-/m0/s1
InChIKeySXNOCNPMJQOUAD-LBPRGKRZSA-N
MW396.41 g/mol
LogP4.09
Rot. Bonds9

About 3,4-difluoro-2-[2-fluoro-4-[(2S)-2-methylbutyl]anilino]-N-(2-hydroxyethoxy)benzamide

3,4-difluoro-2-[2-fluoro-4-[(2S)-2-methylbutyl]anilino]-N-(2-hydroxyethoxy)benzamide (PubChem CID 87923083) has the molecular formula C20H23F3N2O3 and a molecular weight of 396.41 g/mol. Its IUPAC name is 3,4-difluoro-2-[2-fluoro-4-[(2S)-2-methylbutyl]anilino]-N-(2-hydroxyethoxy)benzamide.

Molecular Properties

Compound Name3,4-difluoro-2-[2-fluoro-4-[(2S)-2-methylbutyl]anilino]-N-(2-hydroxyethoxy)benzamide
PubChem CID87923083
Molecular FormulaC20H23F3N2O3
Molecular Weight396.41 g/mol
Exact Mass396.17
IUPAC Name3,4-difluoro-2-[2-fluoro-4-[(2S)-2-methylbutyl]anilino]-N-(2-hydroxyethoxy)benzamide
SMILESCC[C@H](C)Cc1ccc(Nc2c(C(=O)NOCCO)ccc(F)c2F)c(F)c1
InChIInChI=1S/C20H23F3N2O3/c1-3-12(2)10-13-4-7-17(16(22)11-13)24-19-14(5-6-15(21)18(19)23)20(27)25-28-9-8-26/h4-7,11-12,24,26H,3,8-10H2,1-2H3,(H,25,27)/t12-/m0/s1
InChIKeySXNOCNPMJQOUAD-LBPRGKRZSA-N
XLogP4.09
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-difluoro-2-(2-fluoro-4-propylanilino)-N-(2-hydroxyethoxy)benzamide
CID 10126260
3,4-difluoro-2-[2-fluoro-4-(3-methoxypropyl)anilino]-N-(2-hydroxyethoxy)benzamide
CID 10216123
3,4-difluoro-2-[2-fluoro-4-(methylsulfanylmethyl)anilino]-N-(2-hydroxyethoxy)benzamide
CID 23504105
3,4-difluoro-2-[2-fluoro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]anilino]-N-(2-hydroxyethoxy)benzamide
CID 23504099
3,4-difluoro-2-[2-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)anilino]-N-(2-hydroxyethoxy)benzamide
CID 23504106
3,4-difluoro-2-[2-fluoro-4-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propyl]anilino]-N-(2-hydroxyethoxy)benzamide
CID 23504097
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(3-hydroxypentoxy)benzamide
CID 22286512
N-(2-ethenoxyethoxy)-3,4-difluoro-2-[2-fluoro-4-(3-iodopropyl)anilino]benzamide
CID 22025689
3,4-difluoro-2-(2-fluoro-4-propylanilino)benzamide
CID 163632738
6-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxy-2-methylhexanoic acid
CID 87690816
ethyl 4-[2,3-difluoro-6-(2-hydroxyethoxycarbamoyl)anilino]benzoate
CID 150191045
N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide;ethane
CID 143815087

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2-[2-fluoro-4-[(2S)-2-methylbutyl]anilino]-N-(2-hydroxyethoxy)benzamide?
The IUPAC name of 3,4-difluoro-2-[2-fluoro-4-[(2S)-2-methylbutyl]anilino]-N-(2-hydroxyethoxy)benzamide (CID 87923083) is 3,4-difluoro-2-[2-fluoro-4-[(2S)-2-methylbutyl]anilino]-N-(2-hydroxyethoxy)benzamide.
What is the SMILES notation for 3,4-difluoro-2-[2-fluoro-4-[(2S)-2-methylbutyl]anilino]-N-(2-hydroxyethoxy)benzamide?
The canonical SMILES for 3,4-difluoro-2-[2-fluoro-4-[(2S)-2-methylbutyl]anilino]-N-(2-hydroxyethoxy)benzamide is CC[C@H](C)Cc1ccc(Nc2c(C(=O)NOCCO)ccc(F)c2F)c(F)c1.
What is the InChIKey of 3,4-difluoro-2-[2-fluoro-4-[(2S)-2-methylbutyl]anilino]-N-(2-hydroxyethoxy)benzamide?
The InChIKey is SXNOCNPMJQOUAD-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H23F3N2O3/c1-3-12(2)10-13-4-7-17(16(22)11-13)24-19-14(5-6-15(21)18(19)23)20(27)25-28-9-8-26/h4-7,11-12,24,26H,3,8-10H2,1-2H3,(H,25,27)/t12-/m0/s1.
What are the key properties of 3,4-difluoro-2-[2-fluoro-4-[(2S)-2-methylbutyl]anilino]-N-(2-hydroxyethoxy)benzamide?
3,4-difluoro-2-[2-fluoro-4-[(2S)-2-methylbutyl]anilino]-N-(2-hydroxyethoxy)benzamide has a molecular weight of 396.41 g/mol, XLogP of 4.09, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-2-[2-fluoro-4-[(2S)-2-methylbutyl]anilino]-N-(2-hydroxyethoxy)benzamide is sourced from PubChem (CID 87923083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).