N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(2-pyrrolidin-2-ylethyl)carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]benzamide

C94H86Cl4F3N19O5 — CID 157161416

IUPACN-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(2-pyrrolidin-2-ylethyl)carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]benzamide
SMILESN/C(=N\CC(F)(F)F)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1.N/C(=N\CC1CCCO1)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1.N/C(=N\CCC1CCCN1)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1.N/C(=N\CCc1cnc[nH]1)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1
InChIInChI=1S/C25H26ClN5O.C24H21ClN6O.C24H23ClN4O2.C21H16ClF3N4O/c26-22-11-10-20(16-21(22)23-5-1-2-13-29-23)31-25(32)18-8-6-17(7-9-18)24(27)30-15-12-19-4-3-14-28-19;25-21-9-8-18(13-20(21)22-3-1-2-11-28-22)31-24(32)17-6-4-16(5-7-17)23(26)29-12-10-19-14-27-15-30-19;25-21-11-10-18(14-20(21)22-5-1-2-12-27-22)29-24(30)17-8-6-16(7-9-17)23(26)28-15-19-4-3-13-31-19;22-17-9-8-15(11-16(17)18-3-1-2-10-27-18)29-20(30)14-6-4-13(5-7-14)19(26)28-12-21(23,24)25/h1-2,5-11,13,16,19,28H,3-4,12,14-15H2,(H2,27,30)(H,31,32);1-9,11,13-15H,10,12H2,(H2,26,29)(H,27,30)(H,31,32);1-2,5-12,14,19H,3-4,13,15H2,(H2,26,28)(H,29,30);1-11H,12H2,(H2,26,28)(H,29,30)
InChIKeyAMKNEBBRYLUFDK-UHFFFAOYSA-N
MW1760.66 g/mol
LogP18.29
Rot. Bonds25

About N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(2-pyrrolidin-2-ylethyl)carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]benzamide

N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(2-pyrrolidin-2-ylethyl)carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]benzamide (PubChem CID 157161416) has the molecular formula C94H86Cl4F3N19O5 and a molecular weight of 1760.66 g/mol. Its IUPAC name is N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(2-pyrrolidin-2-ylethyl)carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]benzamide.

Molecular Properties

Compound NameN-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(2-pyrrolidin-2-ylethyl)carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]benzamide
PubChem CID157161416
Molecular FormulaC94H86Cl4F3N19O5
Molecular Weight1760.66 g/mol
Exact Mass1757.58
IUPAC NameN-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(2-pyrrolidin-2-ylethyl)carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]benzamide
SMILESN/C(=N\CC(F)(F)F)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1.N/C(=N\CC1CCCO1)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1.N/C(=N\CCC1CCCN1)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1.N/C(=N\CCc1cnc[nH]1)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1
InChIInChI=1S/C25H26ClN5O.C24H21ClN6O.C24H23ClN4O2.C21H16ClF3N4O/c26-22-11-10-20(16-21(22)23-5-1-2-13-29-23)31-25(32)18-8-6-17(7-9-18)24(27)30-15-12-19-4-3-14-28-19;25-21-9-8-18(13-20(21)22-3-1-2-11-28-22)31-24(32)17-6-4-16(5-7-17)23(26)29-12-10-19-14-27-15-30-19;25-21-11-10-18(14-20(21)22-5-1-2-12-27-22)29-24(30)17-8-6-16(7-9-17)23(26)28-15-19-4-3-13-31-19;22-17-9-8-15(11-16(17)18-3-1-2-10-27-18)29-20(30)14-6-4-13(5-7-14)19(26)28-12-21(23,24)25/h1-2,5-11,13,16,19,28H,3-4,12,14-15H2,(H2,27,30)(H,31,32);1-9,11,13-15H,10,12H2,(H2,26,29)(H,27,30)(H,31,32);1-2,5-12,14,19H,3-4,13,15H2,(H2,26,28)(H,29,30);1-11H,12H2,(H2,26,28)(H,29,30)
InChIKeyAMKNEBBRYLUFDK-UHFFFAOYSA-N
XLogP18.29
TPSA371.42 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms125
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001760.66
LogP ≤ 518.29
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(2-pyrrolidin-2-ylethyl)carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(2-pyrrolidin-2-ylethyl)carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]benzamide?
The IUPAC name of N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(2-pyrrolidin-2-ylethyl)carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]benzamide (CID 157161416) is N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(2-pyrrolidin-2-ylethyl)carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]benzamide.
What is the SMILES notation for N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(2-pyrrolidin-2-ylethyl)carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]benzamide?
The canonical SMILES for N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(2-pyrrolidin-2-ylethyl)carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]benzamide is N/C(=N\CC(F)(F)F)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1.N/C(=N\CC1CCCO1)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1.N/C(=N\CCC1CCCN1)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1.N/C(=N\CCc1cnc[nH]1)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1.
What is the InChIKey of N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(2-pyrrolidin-2-ylethyl)carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]benzamide?
The InChIKey is AMKNEBBRYLUFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O.C24H21ClN6O.C24H23ClN4O2.C21H16ClF3N4O/c26-22-11-10-20(16-21(22)23-5-1-2-13-29-23)31-25(32)18-8-6-17(7-9-18)24(27)30-15-12-19-4-3-14-28-19;25-21-9-8-18(13-20(21)22-3-1-2-11-28-22)31-24(32)17-6-4-16(5-7-17)23(26)29-12-10-19-14-27-15-30-19;25-21-11-10-18(14-20(21)22-5-1-2-12-27-22)29-24(30)17-8-6-16(7-9-17)23(26)28-15-19-4-3-13-31-19;22-17-9-8-15(11-16(17)18-3-1-2-10-27-18)29-20(30)14-6-4-13(5-7-14)19(26)28-12-21(23,24)25/h1-2,5-11,13,16,19,28H,3-4,12,14-15H2,(H2,27,30)(H,31,32);1-9,11,13-15H,10,12H2,(H2,26,29)(H,27,30)(H,31,32);1-2,5-12,14,19H,3-4,13,15H2,(H2,26,28)(H,29,30);1-11H,12H2,(H2,26,28)(H,29,30).
What are the key properties of N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(2-pyrrolidin-2-ylethyl)carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]benzamide?
N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(2-pyrrolidin-2-ylethyl)carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]benzamide has a molecular weight of 1760.66 g/mol, XLogP of 18.29, 25 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(2-pyrrolidin-2-ylethyl)carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]benzamide is sourced from PubChem (CID 157161416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).