3,4-difluoro-N-[N-[5-(4-fluorophenyl)pyrazolidin-3-yl]-N'-(oxetan-2-ylmethyl)carbamimidoyl]benzamide

C21H22F3N5O2 — CID 118375562

IUPAC3,4-difluoro-N-[N-[5-(4-fluorophenyl)pyrazolidin-3-yl]-N'-(oxetan-2-ylmethyl)carbamimidoyl]benzamide
SMILESO=C(N/C(=N\CC1CCO1)NC1CC(c2ccc(F)cc2)NN1)c1ccc(F)c(F)c1
InChIInChI=1S/C21H22F3N5O2/c22-14-4-1-12(2-5-14)18-10-19(29-28-18)26-21(25-11-15-7-8-31-15)27-20(30)13-3-6-16(23)17(24)9-13/h1-6,9,15,18-19,28-29H,7-8,10-11H2,(H2,25,26,27,30)
InChIKeyCQHPKWHBFJTJPR-UHFFFAOYSA-N
MW433.43 g/mol
LogP2.13
Rot. Bonds5

About 3,4-difluoro-N-[N-[5-(4-fluorophenyl)pyrazolidin-3-yl]-N'-(oxetan-2-ylmethyl)carbamimidoyl]benzamide

3,4-difluoro-N-[N-[5-(4-fluorophenyl)pyrazolidin-3-yl]-N'-(oxetan-2-ylmethyl)carbamimidoyl]benzamide (PubChem CID 118375562) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is 3,4-difluoro-N-[N-[5-(4-fluorophenyl)pyrazolidin-3-yl]-N'-(oxetan-2-ylmethyl)carbamimidoyl]benzamide.

Molecular Properties

Compound Name3,4-difluoro-N-[N-[5-(4-fluorophenyl)pyrazolidin-3-yl]-N'-(oxetan-2-ylmethyl)carbamimidoyl]benzamide
PubChem CID118375562
Molecular FormulaC21H22F3N5O2
Molecular Weight433.43 g/mol
Exact Mass433.17
IUPAC Name3,4-difluoro-N-[N-[5-(4-fluorophenyl)pyrazolidin-3-yl]-N'-(oxetan-2-ylmethyl)carbamimidoyl]benzamide
SMILESO=C(N/C(=N\CC1CCO1)NC1CC(c2ccc(F)cc2)NN1)c1ccc(F)c(F)c1
InChIInChI=1S/C21H22F3N5O2/c22-14-4-1-12(2-5-14)18-10-19(29-28-18)26-21(25-11-15-7-8-31-15)27-20(30)13-3-6-16(23)17(24)9-13/h1-6,9,15,18-19,28-29H,7-8,10-11H2,(H2,25,26,27,30)
InChIKeyCQHPKWHBFJTJPR-UHFFFAOYSA-N
XLogP2.13
TPSA86.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[N'-(2,2-dimethylpropyl)-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 118375761
N-[N'-(2-ethoxyethyl)-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 118375538
N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluorobenzamide
CID 118375712
4-chloro-3-fluoro-N-[N-[5-(4-fluorophenyl)pyrazolidin-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide
CID 118375521
3-chloro-N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]benzamide
CID 118375704
N-[N-(3-bromophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3,4-difluorobenzamide
CID 94090395
3,4-difluoro-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090268
4-chloro-N-[N-(4-fluorophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090213
N-[N-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,4-dimethylbenzamide
CID 50819863
N-[N-(3-chloro-2-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,4-difluorobenzamide
CID 50817585
N-[N'-[(2,4-difluorophenyl)methyl]-N-(4-hydroxycyclohexyl)carbamimidoyl]-3,4-difluorobenzamide
CID 57382816
N-[N-(4-fluorophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide
CID 94090225

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[N-[5-(4-fluorophenyl)pyrazolidin-3-yl]-N'-(oxetan-2-ylmethyl)carbamimidoyl]benzamide?
The IUPAC name of 3,4-difluoro-N-[N-[5-(4-fluorophenyl)pyrazolidin-3-yl]-N'-(oxetan-2-ylmethyl)carbamimidoyl]benzamide (CID 118375562) is 3,4-difluoro-N-[N-[5-(4-fluorophenyl)pyrazolidin-3-yl]-N'-(oxetan-2-ylmethyl)carbamimidoyl]benzamide.
What is the SMILES notation for 3,4-difluoro-N-[N-[5-(4-fluorophenyl)pyrazolidin-3-yl]-N'-(oxetan-2-ylmethyl)carbamimidoyl]benzamide?
The canonical SMILES for 3,4-difluoro-N-[N-[5-(4-fluorophenyl)pyrazolidin-3-yl]-N'-(oxetan-2-ylmethyl)carbamimidoyl]benzamide is O=C(N/C(=N\CC1CCO1)NC1CC(c2ccc(F)cc2)NN1)c1ccc(F)c(F)c1.
What is the InChIKey of 3,4-difluoro-N-[N-[5-(4-fluorophenyl)pyrazolidin-3-yl]-N'-(oxetan-2-ylmethyl)carbamimidoyl]benzamide?
The InChIKey is CQHPKWHBFJTJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O2/c22-14-4-1-12(2-5-14)18-10-19(29-28-18)26-21(25-11-15-7-8-31-15)27-20(30)13-3-6-16(23)17(24)9-13/h1-6,9,15,18-19,28-29H,7-8,10-11H2,(H2,25,26,27,30).
What are the key properties of 3,4-difluoro-N-[N-[5-(4-fluorophenyl)pyrazolidin-3-yl]-N'-(oxetan-2-ylmethyl)carbamimidoyl]benzamide?
3,4-difluoro-N-[N-[5-(4-fluorophenyl)pyrazolidin-3-yl]-N'-(oxetan-2-ylmethyl)carbamimidoyl]benzamide has a molecular weight of 433.43 g/mol, XLogP of 2.13, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[N-[5-(4-fluorophenyl)pyrazolidin-3-yl]-N'-(oxetan-2-ylmethyl)carbamimidoyl]benzamide is sourced from PubChem (CID 118375562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).