3-chloro-4-fluoro-N-[4-[[5-methyl-4-[methyl(2-phenylethyl)amino]-2-pyridinyl]amino]cyclohexyl]benzamide;hydrochloride

C28H33Cl2FN4O — CID 69241461

IUPAC3-chloro-4-fluoro-N-[4-[[5-methyl-4-[methyl(2-phenylethyl)amino]-2-pyridinyl]amino]cyclohexyl]benzamide;hydrochloride
SMILESCc1cnc(NC2CCC(NC(=O)c3ccc(F)c(Cl)c3)CC2)cc1N(C)CCc1ccccc1.Cl
InChIInChI=1S/C28H32ClFN4O.ClH/c1-19-18-31-27(17-26(19)34(2)15-14-20-6-4-3-5-7-20)32-22-9-11-23(12-10-22)33-28(35)21-8-13-25(30)24(29)16-21;/h3-8,13,16-18,22-23H,9-12,14-15H2,1-2H3,(H,31,32)(H,33,35);1H
InChIKeyRRJSWHGKJVODPB-UHFFFAOYSA-N
MW531.50 g/mol
LogP6.44
Rot. Bonds8

About 3-chloro-4-fluoro-N-[4-[[5-methyl-4-[methyl(2-phenylethyl)amino]-2-pyridinyl]amino]cyclohexyl]benzamide;hydrochloride

3-chloro-4-fluoro-N-[4-[[5-methyl-4-[methyl(2-phenylethyl)amino]-2-pyridinyl]amino]cyclohexyl]benzamide;hydrochloride (PubChem CID 69241461) has the molecular formula C28H33Cl2FN4O and a molecular weight of 531.50 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[4-[[5-methyl-4-[methyl(2-phenylethyl)amino]-2-pyridinyl]amino]cyclohexyl]benzamide;hydrochloride.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[4-[[5-methyl-4-[methyl(2-phenylethyl)amino]-2-pyridinyl]amino]cyclohexyl]benzamide;hydrochloride
PubChem CID69241461
Molecular FormulaC28H33Cl2FN4O
Molecular Weight531.50 g/mol
Exact Mass530.20
IUPAC Name3-chloro-4-fluoro-N-[4-[[5-methyl-4-[methyl(2-phenylethyl)amino]-2-pyridinyl]amino]cyclohexyl]benzamide;hydrochloride
SMILESCc1cnc(NC2CCC(NC(=O)c3ccc(F)c(Cl)c3)CC2)cc1N(C)CCc1ccccc1.Cl
InChIInChI=1S/C28H32ClFN4O.ClH/c1-19-18-31-27(17-26(19)34(2)15-14-20-6-4-3-5-7-20)32-22-9-11-23(12-10-22)33-28(35)21-8-13-25(30)24(29)16-21;/h3-8,13,16-18,22-23H,9-12,14-15H2,1-2H3,(H,31,32)(H,33,35);1H
InChIKeyRRJSWHGKJVODPB-UHFFFAOYSA-N
XLogP6.44
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.50
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-chloro-4-fluoro-N-[4-[[5-methyl-4-[methyl(2-phenylethyl)amino]-2-pyridinyl]amino]cyclohexyl]benzamide;hydrochloride with MolForge

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Related Compounds

3-chloro-4-fluoro-N-[4-[(4-methyl-2-pyridinyl)amino]cyclohexyl]benzamide;hydrochloride
CID 69245118
3-chloro-N-[4-[(4-cyano-2-pyridinyl)amino]cyclohexyl]-4-fluorobenzamide;hydrochloride
CID 69245072
3-chloro-N-[4-[[6-(dimethylamino)-2,5-dimethylpyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide;hydrochloride
CID 68977060
[2-[[2-[(3-chloro-4-fluorobenzoyl)amino]cyclohexyl]amino]-5-methyl-4-pyridinyl] nitrate
CID 91183643
3,4-dichloro-N-[(1R,2R)-2-[methyl(2-phenylethyl)amino]cyclohexyl]benzamide
CID 54000484
3-chloro-4-fluoro-N-[4-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]cyclohexyl]benzamide
CID 68978342
3-chloro-N-(1,4-dioxaspiro[4.5]decan-8-yl)-4-fluorobenzamide
CID 81422797
N-[4-[[2-(dimethylamino)-5-methylpyrimidin-4-yl]amino]cyclohexyl]-3-ethylbenzamide
CID 68980447
[(3-chloro-4-fluorobenzoyl)-[4-[(4-methylquinolin-2-yl)amino]cyclohexyl]amino]methanesulfonic acid
CID 91217227
3-chloro-N-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]-4-fluorobenzamide
CID 24964486
N-(1-benzylpiperidin-4-yl)-3,4-dichlorobenzamide
CID 17250317
N-cyclopentyl-6-(2-phenylethylamino)pyridine-3-carboxamide
CID 1447863

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[4-[[5-methyl-4-[methyl(2-phenylethyl)amino]-2-pyridinyl]amino]cyclohexyl]benzamide;hydrochloride?
The IUPAC name of 3-chloro-4-fluoro-N-[4-[[5-methyl-4-[methyl(2-phenylethyl)amino]-2-pyridinyl]amino]cyclohexyl]benzamide;hydrochloride (CID 69241461) is 3-chloro-4-fluoro-N-[4-[[5-methyl-4-[methyl(2-phenylethyl)amino]-2-pyridinyl]amino]cyclohexyl]benzamide;hydrochloride.
What is the SMILES notation for 3-chloro-4-fluoro-N-[4-[[5-methyl-4-[methyl(2-phenylethyl)amino]-2-pyridinyl]amino]cyclohexyl]benzamide;hydrochloride?
The canonical SMILES for 3-chloro-4-fluoro-N-[4-[[5-methyl-4-[methyl(2-phenylethyl)amino]-2-pyridinyl]amino]cyclohexyl]benzamide;hydrochloride is Cc1cnc(NC2CCC(NC(=O)c3ccc(F)c(Cl)c3)CC2)cc1N(C)CCc1ccccc1.Cl.
What is the InChIKey of 3-chloro-4-fluoro-N-[4-[[5-methyl-4-[methyl(2-phenylethyl)amino]-2-pyridinyl]amino]cyclohexyl]benzamide;hydrochloride?
The InChIKey is RRJSWHGKJVODPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClFN4O.ClH/c1-19-18-31-27(17-26(19)34(2)15-14-20-6-4-3-5-7-20)32-22-9-11-23(12-10-22)33-28(35)21-8-13-25(30)24(29)16-21;/h3-8,13,16-18,22-23H,9-12,14-15H2,1-2H3,(H,31,32)(H,33,35);1H.
What are the key properties of 3-chloro-4-fluoro-N-[4-[[5-methyl-4-[methyl(2-phenylethyl)amino]-2-pyridinyl]amino]cyclohexyl]benzamide;hydrochloride?
3-chloro-4-fluoro-N-[4-[[5-methyl-4-[methyl(2-phenylethyl)amino]-2-pyridinyl]amino]cyclohexyl]benzamide;hydrochloride has a molecular weight of 531.50 g/mol, XLogP of 6.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[4-[[5-methyl-4-[methyl(2-phenylethyl)amino]-2-pyridinyl]amino]cyclohexyl]benzamide;hydrochloride is sourced from PubChem (CID 69241461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).