2,5-dichloro-N-[4-[[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]cyclohexyl]benzamide

C23H23Cl2FN4O — CID 57465887

IUPAC2,5-dichloro-N-[4-[[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]cyclohexyl]benzamide
SMILESO=C(NC1CCC(CNc2cc(-c3ccc(F)cc3)[nH]n2)CC1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C23H23Cl2FN4O/c24-16-5-10-20(25)19(11-16)23(31)28-18-8-1-14(2-9-18)13-27-22-12-21(29-30-22)15-3-6-17(26)7-4-15/h3-7,10-12,14,18H,1-2,8-9,13H2,(H,28,31)(H2,27,29,30)
InChIKeyRMLLPXMACALKMU-UHFFFAOYSA-N
MW461.37 g/mol
LogP5.92
Rot. Bonds6

About 2,5-dichloro-N-[4-[[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]cyclohexyl]benzamide

2,5-dichloro-N-[4-[[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]cyclohexyl]benzamide (PubChem CID 57465887) has the molecular formula C23H23Cl2FN4O and a molecular weight of 461.37 g/mol. Its IUPAC name is 2,5-dichloro-N-[4-[[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]cyclohexyl]benzamide.

Molecular Properties

Compound Name2,5-dichloro-N-[4-[[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]cyclohexyl]benzamide
PubChem CID57465887
Molecular FormulaC23H23Cl2FN4O
Molecular Weight461.37 g/mol
Exact Mass460.12
IUPAC Name2,5-dichloro-N-[4-[[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]cyclohexyl]benzamide
SMILESO=C(NC1CCC(CNc2cc(-c3ccc(F)cc3)[nH]n2)CC1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C23H23Cl2FN4O/c24-16-5-10-20(25)19(11-16)23(31)28-18-8-1-14(2-9-18)13-27-22-12-21(29-30-22)15-3-6-17(26)7-4-15/h3-7,10-12,14,18H,1-2,8-9,13H2,(H,28,31)(H2,27,29,30)
InChIKeyRMLLPXMACALKMU-UHFFFAOYSA-N
XLogP5.92
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.37
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-dichloro-N-[4-[[(6-methoxy-2-pyridinyl)amino]methyl]cyclohexyl]benzamide
CID 68544319
2,5-dichloro-N-[4-[(2,5-dichlorobenzoyl)amino]cyclohexyl]benzamide
CID 2165949
5-(4-fluorophenyl)-N-[(4-propylcyclohexyl)methyl]-1H-pyrazol-3-amine
CID 143937099
2-chloro-3-[4-[[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 142787938
2-chloro-5-fluoro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
CID 91888099
2,5-dichloro-N-[1-(4-fluorobenzoyl)piperidin-4-yl]benzamide
CID 108554571
2,5-dichloro-N-piperidin-4-ylbenzamide
CID 43345741
2-chloro-N-cyclopropyl-5-(1H-pyrazol-4-yl)benzamide
CID 129283620
5-chloro-N-cycloheptyl-2-fluorobenzamide
CID 9082182
2-chloro-N-[4-[[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]methyl]cyclohexyl]-5-methylbenzamide
CID 58317388
2-[(4-chloro-3-fluorophenyl)methyl]-1-cyclobutyl-3-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]guanidine
CID 126625836
2-chloro-N-[4-[[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 59186857

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[4-[[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]cyclohexyl]benzamide?
The IUPAC name of 2,5-dichloro-N-[4-[[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]cyclohexyl]benzamide (CID 57465887) is 2,5-dichloro-N-[4-[[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]cyclohexyl]benzamide.
What is the SMILES notation for 2,5-dichloro-N-[4-[[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]cyclohexyl]benzamide?
The canonical SMILES for 2,5-dichloro-N-[4-[[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]cyclohexyl]benzamide is O=C(NC1CCC(CNc2cc(-c3ccc(F)cc3)[nH]n2)CC1)c1cc(Cl)ccc1Cl.
What is the InChIKey of 2,5-dichloro-N-[4-[[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]cyclohexyl]benzamide?
The InChIKey is RMLLPXMACALKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2FN4O/c24-16-5-10-20(25)19(11-16)23(31)28-18-8-1-14(2-9-18)13-27-22-12-21(29-30-22)15-3-6-17(26)7-4-15/h3-7,10-12,14,18H,1-2,8-9,13H2,(H,28,31)(H2,27,29,30).
What are the key properties of 2,5-dichloro-N-[4-[[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]cyclohexyl]benzamide?
2,5-dichloro-N-[4-[[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]cyclohexyl]benzamide has a molecular weight of 461.37 g/mol, XLogP of 5.92, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[4-[[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]cyclohexyl]benzamide is sourced from PubChem (CID 57465887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).