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

C19H22Cl2FN3O — CID 69245118

IUPAC3-chloro-4-fluoro-N-[4-[(4-methyl-2-pyridinyl)amino]cyclohexyl]benzamide;hydrochloride
SMILESCc1ccnc(NC2CCC(NC(=O)c3ccc(F)c(Cl)c3)CC2)c1.Cl
InChIInChI=1S/C19H21ClFN3O.ClH/c1-12-8-9-22-18(10-12)23-14-3-5-15(6-4-14)24-19(25)13-2-7-17(21)16(20)11-13;/h2,7-11,14-15H,3-6H2,1H3,(H,22,23)(H,24,25);1H
InChIKeyGEPPTMZLLLQPOF-UHFFFAOYSA-N
MW398.31 g/mol
LogP4.76
Rot. Bonds4

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

3-chloro-4-fluoro-N-[4-[(4-methyl-2-pyridinyl)amino]cyclohexyl]benzamide;hydrochloride (PubChem CID 69245118) has the molecular formula C19H22Cl2FN3O and a molecular weight of 398.31 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[4-[(4-methyl-2-pyridinyl)amino]cyclohexyl]benzamide;hydrochloride.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[4-[(4-methyl-2-pyridinyl)amino]cyclohexyl]benzamide;hydrochloride
PubChem CID69245118
Molecular FormulaC19H22Cl2FN3O
Molecular Weight398.31 g/mol
Exact Mass397.11
IUPAC Name3-chloro-4-fluoro-N-[4-[(4-methyl-2-pyridinyl)amino]cyclohexyl]benzamide;hydrochloride
SMILESCc1ccnc(NC2CCC(NC(=O)c3ccc(F)c(Cl)c3)CC2)c1.Cl
InChIInChI=1S/C19H21ClFN3O.ClH/c1-12-8-9-22-18(10-12)23-14-3-5-15(6-4-14)24-19(25)13-2-7-17(21)16(20)11-13;/h2,7-11,14-15H,3-6H2,1H3,(H,22,23)(H,24,25);1H
InChIKeyGEPPTMZLLLQPOF-UHFFFAOYSA-N
XLogP4.76
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.31
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[4-[(4-methyl-2-pyridinyl)amino]cyclohexyl]benzamide;hydrochloride?
The IUPAC name of 3-chloro-4-fluoro-N-[4-[(4-methyl-2-pyridinyl)amino]cyclohexyl]benzamide;hydrochloride (CID 69245118) is 3-chloro-4-fluoro-N-[4-[(4-methyl-2-pyridinyl)amino]cyclohexyl]benzamide;hydrochloride.
What is the SMILES notation for 3-chloro-4-fluoro-N-[4-[(4-methyl-2-pyridinyl)amino]cyclohexyl]benzamide;hydrochloride?
The canonical SMILES for 3-chloro-4-fluoro-N-[4-[(4-methyl-2-pyridinyl)amino]cyclohexyl]benzamide;hydrochloride is Cc1ccnc(NC2CCC(NC(=O)c3ccc(F)c(Cl)c3)CC2)c1.Cl.
What is the InChIKey of 3-chloro-4-fluoro-N-[4-[(4-methyl-2-pyridinyl)amino]cyclohexyl]benzamide;hydrochloride?
The InChIKey is GEPPTMZLLLQPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN3O.ClH/c1-12-8-9-22-18(10-12)23-14-3-5-15(6-4-14)24-19(25)13-2-7-17(21)16(20)11-13;/h2,7-11,14-15H,3-6H2,1H3,(H,22,23)(H,24,25);1H.
What are the key properties of 3-chloro-4-fluoro-N-[4-[(4-methyl-2-pyridinyl)amino]cyclohexyl]benzamide;hydrochloride?
3-chloro-4-fluoro-N-[4-[(4-methyl-2-pyridinyl)amino]cyclohexyl]benzamide;hydrochloride has a molecular weight of 398.31 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[4-[(4-methyl-2-pyridinyl)amino]cyclohexyl]benzamide;hydrochloride is sourced from PubChem (CID 69245118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).