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

C24H21Cl2F2N5O — CID 118375704

IUPAC3-chloro-N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]benzamide
SMILESO=C(N/C(=N\Cc1ccc(F)cc1Cl)NC1CC(c2ccc(F)cc2)NN1)c1cccc(Cl)c1
InChIInChI=1S/C24H21Cl2F2N5O/c25-17-3-1-2-15(10-17)23(34)31-24(29-13-16-6-9-19(28)11-20(16)26)30-22-12-21(32-33-22)14-4-7-18(27)8-5-14/h1-11,21-22,32-33H,12-13H2,(H2,29,30,31,34)
InChIKeyPPLWJFHSOVWOSD-UHFFFAOYSA-N
MW504.37 g/mol
LogP4.71
Rot. Bonds5

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

3-chloro-N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]benzamide (PubChem CID 118375704) has the molecular formula C24H21Cl2F2N5O and a molecular weight of 504.37 g/mol. Its IUPAC name is 3-chloro-N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]benzamide
PubChem CID118375704
Molecular FormulaC24H21Cl2F2N5O
Molecular Weight504.37 g/mol
Exact Mass503.11
IUPAC Name3-chloro-N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]benzamide
SMILESO=C(N/C(=N\Cc1ccc(F)cc1Cl)NC1CC(c2ccc(F)cc2)NN1)c1cccc(Cl)c1
InChIInChI=1S/C24H21Cl2F2N5O/c25-17-3-1-2-15(10-17)23(34)31-24(29-13-16-6-9-19(28)11-20(16)26)30-22-12-21(32-33-22)14-4-7-18(27)8-5-14/h1-11,21-22,32-33H,12-13H2,(H2,29,30,31,34)
InChIKeyPPLWJFHSOVWOSD-UHFFFAOYSA-N
XLogP4.71
TPSA77.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.37
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-chloro-4-fluorophenyl)methyl]-N-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluoro-3-methylbenzamide
CID 118375785
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
4-chloro-3-fluoro-N-[N-[5-(4-fluorophenyl)pyrazolidin-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide
CID 118375521
N-[N'-(2-ethoxyethyl)-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 118375538
4-chloro-N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(4-fluorophenyl)pyrazolidin-3-ylidene]carbamimidoyl]benzamide
CID 163558794
4-chloro-N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]benzamide
CID 67974973
N-[N'-[(2,4-difluorophenyl)methyl]-N-(4-hydroxycyclohexyl)carbamimidoyl]-3,4-difluorobenzamide
CID 57382816
N-[(1S,3S)-3-[(3-chlorobenzoyl)amino]cyclohexyl]-3-fluorobenzamide
CID 71561313
N-[(2-chloro-4-fluorophenyl)methyl]-5-(4-methoxyphenyl)pyrazolidine-3-carboxamide
CID 75283653
4-fluoro-N-[N'-[(3-methylcyclopentyl)methyl]-N-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]benzamide
CID 130434788

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]benzamide?
The IUPAC name of 3-chloro-N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]benzamide (CID 118375704) is 3-chloro-N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]benzamide.
What is the SMILES notation for 3-chloro-N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]benzamide?
The canonical SMILES for 3-chloro-N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]benzamide is O=C(N/C(=N\Cc1ccc(F)cc1Cl)NC1CC(c2ccc(F)cc2)NN1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]benzamide?
The InChIKey is PPLWJFHSOVWOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2F2N5O/c25-17-3-1-2-15(10-17)23(34)31-24(29-13-16-6-9-19(28)11-20(16)26)30-22-12-21(32-33-22)14-4-7-18(27)8-5-14/h1-11,21-22,32-33H,12-13H2,(H2,29,30,31,34).
What are the key properties of 3-chloro-N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]benzamide?
3-chloro-N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]benzamide has a molecular weight of 504.37 g/mol, XLogP of 4.71, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]benzamide is sourced from PubChem (CID 118375704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).