N-[[2-fluoro-5-[4-(methylamino)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;dihydrochloride

C22H30Cl2FN3O — CID 69186915

IUPACN-[[2-fluoro-5-[4-(methylamino)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;dihydrochloride
SMILESCNc1ccc(-c2ccc(F)c(CNC(=O)C3CCC(NC)CC3)c2)cc1.Cl.Cl
InChIInChI=1S/C22H28FN3O.2ClH/c1-24-19-8-3-15(4-9-19)17-7-12-21(23)18(13-17)14-26-22(27)16-5-10-20(25-2)11-6-16;;/h3-4,7-9,12-13,16,20,24-25H,5-6,10-11,14H2,1-2H3,(H,26,27);2*1H
InChIKeyRSCLZDLWEXXWIK-UHFFFAOYSA-N
MW442.41 g/mol
LogP4.77
Rot. Bonds6

About N-[[2-fluoro-5-[4-(methylamino)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;dihydrochloride

N-[[2-fluoro-5-[4-(methylamino)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;dihydrochloride (PubChem CID 69186915) has the molecular formula C22H30Cl2FN3O and a molecular weight of 442.41 g/mol. Its IUPAC name is N-[[2-fluoro-5-[4-(methylamino)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[[2-fluoro-5-[4-(methylamino)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;dihydrochloride
PubChem CID69186915
Molecular FormulaC22H30Cl2FN3O
Molecular Weight442.41 g/mol
Exact Mass441.17
IUPAC NameN-[[2-fluoro-5-[4-(methylamino)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;dihydrochloride
SMILESCNc1ccc(-c2ccc(F)c(CNC(=O)C3CCC(NC)CC3)c2)cc1.Cl.Cl
InChIInChI=1S/C22H28FN3O.2ClH/c1-24-19-8-3-15(4-9-19)17-7-12-21(23)18(13-17)14-26-22(27)16-5-10-20(25-2)11-6-16;;/h3-4,7-9,12-13,16,20,24-25H,5-6,10-11,14H2,1-2H3,(H,26,27);2*1H
InChIKeyRSCLZDLWEXXWIK-UHFFFAOYSA-N
XLogP4.77
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.41
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-5-[4-(methylamino)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;dihydrochloride?
The IUPAC name of N-[[2-fluoro-5-[4-(methylamino)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;dihydrochloride (CID 69186915) is N-[[2-fluoro-5-[4-(methylamino)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;dihydrochloride.
What is the SMILES notation for N-[[2-fluoro-5-[4-(methylamino)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;dihydrochloride?
The canonical SMILES for N-[[2-fluoro-5-[4-(methylamino)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;dihydrochloride is CNc1ccc(-c2ccc(F)c(CNC(=O)C3CCC(NC)CC3)c2)cc1.Cl.Cl.
What is the InChIKey of N-[[2-fluoro-5-[4-(methylamino)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;dihydrochloride?
The InChIKey is RSCLZDLWEXXWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O.2ClH/c1-24-19-8-3-15(4-9-19)17-7-12-21(23)18(13-17)14-26-22(27)16-5-10-20(25-2)11-6-16;;/h3-4,7-9,12-13,16,20,24-25H,5-6,10-11,14H2,1-2H3,(H,26,27);2*1H.
What are the key properties of N-[[2-fluoro-5-[4-(methylamino)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;dihydrochloride?
N-[[2-fluoro-5-[4-(methylamino)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;dihydrochloride has a molecular weight of 442.41 g/mol, XLogP of 4.77, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-5-[4-(methylamino)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;dihydrochloride is sourced from PubChem (CID 69186915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).