4-chloro-3-fluoro-N-[N-[5-(4-fluorophenyl)pyrazolidin-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide

C23H26ClF2N5O2 — CID 118375521

IUPAC4-chloro-3-fluoro-N-[N-[5-(4-fluorophenyl)pyrazolidin-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide
SMILESCC1(C/N=C(\NC(=O)c2ccc(Cl)c(F)c2)NC2CC(c3ccc(F)cc3)NN2)CCCO1
InChIInChI=1S/C23H26ClF2N5O2/c1-23(9-2-10-33-23)13-27-22(29-21(32)15-5-8-17(24)18(26)11-15)28-20-12-19(30-31-20)14-3-6-16(25)7-4-14/h3-8,11,19-20,30-31H,2,9-10,12-13H2,1H3,(H2,27,28,29,32)
InChIKeyOYIDLQFAPTUSGU-UHFFFAOYSA-N
MW477.94 g/mol
LogP3.43
Rot. Bonds5

About 4-chloro-3-fluoro-N-[N-[5-(4-fluorophenyl)pyrazolidin-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide

4-chloro-3-fluoro-N-[N-[5-(4-fluorophenyl)pyrazolidin-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide (PubChem CID 118375521) has the molecular formula C23H26ClF2N5O2 and a molecular weight of 477.94 g/mol. Its IUPAC name is 4-chloro-3-fluoro-N-[N-[5-(4-fluorophenyl)pyrazolidin-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-fluoro-N-[N-[5-(4-fluorophenyl)pyrazolidin-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide
PubChem CID118375521
Molecular FormulaC23H26ClF2N5O2
Molecular Weight477.94 g/mol
Exact Mass477.17
IUPAC Name4-chloro-3-fluoro-N-[N-[5-(4-fluorophenyl)pyrazolidin-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide
SMILESCC1(C/N=C(\NC(=O)c2ccc(Cl)c(F)c2)NC2CC(c3ccc(F)cc3)NN2)CCCO1
InChIInChI=1S/C23H26ClF2N5O2/c1-23(9-2-10-33-23)13-27-22(29-21(32)15-5-8-17(24)18(26)11-15)28-20-12-19(30-31-20)14-3-6-16(25)7-4-14/h3-8,11,19-20,30-31H,2,9-10,12-13H2,1H3,(H2,27,28,29,32)
InChIKeyOYIDLQFAPTUSGU-UHFFFAOYSA-N
XLogP3.43
TPSA86.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.94
LogP ≤ 53.43
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-chloro-4-fluorophenyl)methyl]-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluorobenzamide
CID 118375712
N-[N'-(2,2-dimethylpropyl)-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 118375761
3,4-difluoro-N-[N-[5-(4-fluorophenyl)pyrazolidin-3-yl]-N'-(oxetan-2-ylmethyl)carbamimidoyl]benzamide
CID 118375562
3-chloro-N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]benzamide
CID 118375704
N-[N'-(2-ethoxyethyl)-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 118375538
3-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide
CID 123535289
4-chloro-N-[N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide
CID 118376230
4-chloro-3-fluoro-N-[[[5-(4-fluorophenyl)pyrazolidin-3-yl]amino]-[[(2S)-1-methoxypropan-2-yl]amino]methyl]benzamide
CID 129294170
N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluoro-3-methylbenzamide
CID 118375785
4-fluoro-N-[N'-[(3-methylcyclopentyl)methyl]-N-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]benzamide
CID 130434788
4-chloro-3-fluoro-N-[C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbonimidoyl]benzamide
CID 162300830
4-chloro-N-[N-cyclobutyl-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3-fluorobenzamide
CID 146900828

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-fluoro-N-[N-[5-(4-fluorophenyl)pyrazolidin-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide?
The IUPAC name of 4-chloro-3-fluoro-N-[N-[5-(4-fluorophenyl)pyrazolidin-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide (CID 118375521) is 4-chloro-3-fluoro-N-[N-[5-(4-fluorophenyl)pyrazolidin-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide.
What is the SMILES notation for 4-chloro-3-fluoro-N-[N-[5-(4-fluorophenyl)pyrazolidin-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide?
The canonical SMILES for 4-chloro-3-fluoro-N-[N-[5-(4-fluorophenyl)pyrazolidin-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide is CC1(C/N=C(\NC(=O)c2ccc(Cl)c(F)c2)NC2CC(c3ccc(F)cc3)NN2)CCCO1.
What is the InChIKey of 4-chloro-3-fluoro-N-[N-[5-(4-fluorophenyl)pyrazolidin-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide?
The InChIKey is OYIDLQFAPTUSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF2N5O2/c1-23(9-2-10-33-23)13-27-22(29-21(32)15-5-8-17(24)18(26)11-15)28-20-12-19(30-31-20)14-3-6-16(25)7-4-14/h3-8,11,19-20,30-31H,2,9-10,12-13H2,1H3,(H2,27,28,29,32).
What are the key properties of 4-chloro-3-fluoro-N-[N-[5-(4-fluorophenyl)pyrazolidin-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide?
4-chloro-3-fluoro-N-[N-[5-(4-fluorophenyl)pyrazolidin-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide has a molecular weight of 477.94 g/mol, XLogP of 3.43, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-fluoro-N-[N-[5-(4-fluorophenyl)pyrazolidin-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide is sourced from PubChem (CID 118375521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).