N-cyclopropyl-4-fluoro-N-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]benzamide

C20H19FN3O4+ — CID 53289962

IUPACN-cyclopropyl-4-fluoro-N-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]benzamide
SMILESCOc1ccc(-[n+]2[nH]oc(=O)c2CN(C(=O)c2ccc(F)cc2)C2CC2)cc1
InChIInChI=1S/C20H18FN3O4/c1-27-17-10-8-16(9-11-17)24-18(20(26)28-22-24)12-23(15-6-7-15)19(25)13-2-4-14(21)5-3-13/h2-5,8-11,15H,6-7,12H2,1H3/p+1
InChIKeyYQSNASDLTHSHTQ-UHFFFAOYSA-O
MW384.39 g/mol
LogP2.20
Rot. Bonds6

About N-cyclopropyl-4-fluoro-N-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]benzamide

N-cyclopropyl-4-fluoro-N-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]benzamide (PubChem CID 53289962) has the molecular formula C20H19FN3O4+ and a molecular weight of 384.39 g/mol. Its IUPAC name is N-cyclopropyl-4-fluoro-N-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-fluoro-N-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]benzamide
PubChem CID53289962
Molecular FormulaC20H19FN3O4+
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC NameN-cyclopropyl-4-fluoro-N-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]benzamide
SMILESCOc1ccc(-[n+]2[nH]oc(=O)c2CN(C(=O)c2ccc(F)cc2)C2CC2)cc1
InChIInChI=1S/C20H18FN3O4/c1-27-17-10-8-16(9-11-17)24-18(20(26)28-22-24)12-23(15-6-7-15)19(25)13-2-4-14(21)5-3-13/h2-5,8-11,15H,6-7,12H2,1H3/p+1
InChIKeyYQSNASDLTHSHTQ-UHFFFAOYSA-O
XLogP2.20
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-cyclopropyl-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]-1-methylthiourea
CID 53277576
3-[cyclopropyl-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]amino]-1-phenylpyrrolidine-2,5-dione
CID 53291810
N-cyclopropyl-3-nitro-N-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]benzamide
CID 53289970
N-cyclopentyl-4-fluoro-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzamide
CID 3194140
1-benzyl-3-ethyl-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]thiourea
CID 53289533
2,4-dichloro-N-cyclopropyl-N-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]benzamide
CID 53289980
4-chloro-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]benzamide
CID 78811592
4-(aminomethyl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]benzamide
CID 119272533
methyl 4-[cyclopropyl-[(4-methoxyphenyl)methyl]carbamoyl]benzoate
CID 9298633
N-cyclopropyl-4-methoxy-N-(pyrrolidin-2-ylmethyl)benzamide
CID 104974197
N-cyclopropyl-4-[[cyclopropyl-(4-methoxybenzoyl)amino]methyl]benzamide
CID 34178936
N-cyclopropyl-4-methoxy-N-(piperidin-4-ylmethyl)benzamide
CID 79702133

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-fluoro-N-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]benzamide?
The IUPAC name of N-cyclopropyl-4-fluoro-N-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]benzamide (CID 53289962) is N-cyclopropyl-4-fluoro-N-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-fluoro-N-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]benzamide?
The canonical SMILES for N-cyclopropyl-4-fluoro-N-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]benzamide is COc1ccc(-[n+]2[nH]oc(=O)c2CN(C(=O)c2ccc(F)cc2)C2CC2)cc1.
What is the InChIKey of N-cyclopropyl-4-fluoro-N-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]benzamide?
The InChIKey is YQSNASDLTHSHTQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H18FN3O4/c1-27-17-10-8-16(9-11-17)24-18(20(26)28-22-24)12-23(15-6-7-15)19(25)13-2-4-14(21)5-3-13/h2-5,8-11,15H,6-7,12H2,1H3/p+1.
What are the key properties of N-cyclopropyl-4-fluoro-N-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]benzamide?
N-cyclopropyl-4-fluoro-N-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]benzamide has a molecular weight of 384.39 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-fluoro-N-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]benzamide is sourced from PubChem (CID 53289962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).