N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide

C20H21F3N2O4 — CID 164903450

IUPACN-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide
SMILESCc1ccc(Nc2c(C(=O)NOC[C@H]3COC(C)(C)O3)ccc(F)c2F)c(F)c1
InChIInChI=1S/C20H21F3N2O4/c1-11-4-7-16(15(22)8-11)24-18-13(5-6-14(21)17(18)23)19(26)25-28-10-12-9-27-20(2,3)29-12/h4-8,12,24H,9-10H2,1-3H3,(H,25,26)/t12-/m1/s1
InChIKeyBSCBXGDQRMQDQK-GFCCVEGCSA-N
MW410.39 g/mol
LogP3.97
Rot. Bonds6

About N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide

N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide (PubChem CID 164903450) has the molecular formula C20H21F3N2O4 and a molecular weight of 410.39 g/mol. Its IUPAC name is N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide.

Molecular Properties

Compound NameN-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide
PubChem CID164903450
Molecular FormulaC20H21F3N2O4
Molecular Weight410.39 g/mol
Exact Mass410.15
IUPAC NameN-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide
SMILESCc1ccc(Nc2c(C(=O)NOC[C@H]3COC(C)(C)O3)ccc(F)c2F)c(F)c1
InChIInChI=1S/C20H21F3N2O4/c1-11-4-7-16(15(22)8-11)24-18-13(5-6-14(21)17(18)23)19(26)25-28-10-12-9-27-20(2,3)29-12/h4-8,12,24H,9-10H2,1-3H3,(H,25,26)/t12-/m1/s1
InChIKeyBSCBXGDQRMQDQK-GFCCVEGCSA-N
XLogP3.97
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxycarbamoyl]-2,3-difluorophenyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-fluoro-4-methylphenyl)benzamide
CID 175618311
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-7-(2-fluoro-4-methylanilino)-1,2-benzothiazole-6-carboxamide
CID 90959642
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)oxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 10229197
N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide;ethane
CID 143815087
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-methoxybenzamide;ethane
CID 164602895
2-(2-chloro-4-methylanilino)-3,4-difluoro-N-(fluoromethoxy)benzamide
CID 143074005
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-hydroxybenzamide
CID 143223156
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-methylbenzamide
CID 143223174
2-(4-chloro-2-fluoroanilino)-3,4-difluoro-N-[[2-(hydroxymethyl)cyclopropyl]methoxy]benzamide
CID 22271572
ethyl 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxycarbamoyl]-3-(2-fluoro-4-trimethylsilylanilino)furo[3,2-c]pyridine-7-carboxylate
CID 59704739
3-(4-bromo-2-fluoroanilino)-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]thieno[3,2-c]pyridine-2-carboxamide
CID 59703895
3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl fluoride;ethane
CID 171642357

Frequently Asked Questions

What is the IUPAC name of N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide?
The IUPAC name of N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide (CID 164903450) is N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide.
What is the SMILES notation for N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide?
The canonical SMILES for N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide is Cc1ccc(Nc2c(C(=O)NOC[C@H]3COC(C)(C)O3)ccc(F)c2F)c(F)c1.
What is the InChIKey of N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide?
The InChIKey is BSCBXGDQRMQDQK-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H21F3N2O4/c1-11-4-7-16(15(22)8-11)24-18-13(5-6-14(21)17(18)23)19(26)25-28-10-12-9-27-20(2,3)29-12/h4-8,12,24H,9-10H2,1-3H3,(H,25,26)/t12-/m1/s1.
What are the key properties of N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide?
N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide has a molecular weight of 410.39 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide is sourced from PubChem (CID 164903450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).