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

C24H21ClF3N5O — CID 118375712

IUPACN-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluorobenzamide
SMILESO=C(N/C(=N\Cc1ccc(F)cc1Cl)NC1CC(c2ccc(F)cc2)NN1)c1ccc(F)cc1
InChIInChI=1S/C24H21ClF3N5O/c25-20-11-19(28)10-5-16(20)13-29-24(31-23(34)15-3-8-18(27)9-4-15)30-22-12-21(32-33-22)14-1-6-17(26)7-2-14/h1-11,21-22,32-33H,12-13H2,(H2,29,30,31,34)
InChIKeyIYUJROPODIAWJQ-UHFFFAOYSA-N
MW487.91 g/mol
LogP4.20
Rot. Bonds5

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

N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluorobenzamide (PubChem CID 118375712) has the molecular formula C24H21ClF3N5O and a molecular weight of 487.91 g/mol. Its IUPAC name is N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluorobenzamide
PubChem CID118375712
Molecular FormulaC24H21ClF3N5O
Molecular Weight487.91 g/mol
Exact Mass487.14
IUPAC NameN-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluorobenzamide
SMILESO=C(N/C(=N\Cc1ccc(F)cc1Cl)NC1CC(c2ccc(F)cc2)NN1)c1ccc(F)cc1
InChIInChI=1S/C24H21ClF3N5O/c25-20-11-19(28)10-5-16(20)13-29-24(31-23(34)15-3-8-18(27)9-4-15)30-22-12-21(32-33-22)14-1-6-17(26)7-2-14/h1-11,21-22,32-33H,12-13H2,(H2,29,30,31,34)
InChIKeyIYUJROPODIAWJQ-UHFFFAOYSA-N
XLogP4.20
TPSA77.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.91
LogP ≤ 54.20
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

3-chloro-N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]benzamide
CID 118375704
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
4-chloro-3-fluoro-N-[N-[5-(4-fluorophenyl)pyrazolidin-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide
CID 118375521
3,4-difluoro-N-[N-[5-(4-fluorophenyl)pyrazolidin-3-yl]-N'-(oxetan-2-ylmethyl)carbamimidoyl]benzamide
CID 118375562
4-chloro-N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(4-fluorophenyl)pyrazolidin-3-ylidene]carbamimidoyl]benzamide
CID 163558794
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-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]benzamide
CID 67974973
N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-cyanobenzamide
CID 118375457
4-fluoro-N-[N'-[(3-methylcyclopentyl)methyl]-N-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]benzamide
CID 130434788
N-[N'-[(2,4-difluorophenyl)methyl]-N-(4-hydroxycyclohexyl)carbamimidoyl]-3,4-difluorobenzamide
CID 57382816
N-[(2-chloro-4-fluorophenyl)methyl]-5-(4-methoxyphenyl)pyrazolidine-3-carboxamide
CID 75283653

Frequently Asked Questions

What is the IUPAC name of N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluorobenzamide?
The IUPAC name of N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluorobenzamide (CID 118375712) is N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluorobenzamide.
What is the SMILES notation for N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluorobenzamide?
The canonical SMILES for N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluorobenzamide is O=C(N/C(=N\Cc1ccc(F)cc1Cl)NC1CC(c2ccc(F)cc2)NN1)c1ccc(F)cc1.
What is the InChIKey of N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluorobenzamide?
The InChIKey is IYUJROPODIAWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N5O/c25-20-11-19(28)10-5-16(20)13-29-24(31-23(34)15-3-8-18(27)9-4-15)30-22-12-21(32-33-22)14-1-6-17(26)7-2-14/h1-11,21-22,32-33H,12-13H2,(H2,29,30,31,34).
What are the key properties of N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluorobenzamide?
N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluorobenzamide has a molecular weight of 487.91 g/mol, XLogP of 4.20, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluorobenzamide is sourced from PubChem (CID 118375712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).