2-chloro-N-[6-[4-(dimethylamino)cyclohexen-1-yl]-2-pyridinyl]-6-fluorobenzamide;dihydrochloride

C20H23Cl3FN3O — CID 69350870

IUPAC2-chloro-N-[6-[4-(dimethylamino)cyclohexen-1-yl]-2-pyridinyl]-6-fluorobenzamide;dihydrochloride
SMILESCN(C)C1CC=C(c2cccc(NC(=O)c3c(F)cccc3Cl)n2)CC1.Cl.Cl
InChIInChI=1S/C20H21ClFN3O.2ClH/c1-25(2)14-11-9-13(10-12-14)17-7-4-8-18(23-17)24-20(26)19-15(21)5-3-6-16(19)22;;/h3-9,14H,10-12H2,1-2H3,(H,23,24,26);2*1H
InChIKeyVBFDNJOFBHHIPL-UHFFFAOYSA-N
MW446.78 g/mol
LogP5.47
Rot. Bonds4

About 2-chloro-N-[6-[4-(dimethylamino)cyclohexen-1-yl]-2-pyridinyl]-6-fluorobenzamide;dihydrochloride

2-chloro-N-[6-[4-(dimethylamino)cyclohexen-1-yl]-2-pyridinyl]-6-fluorobenzamide;dihydrochloride (PubChem CID 69350870) has the molecular formula C20H23Cl3FN3O and a molecular weight of 446.78 g/mol. Its IUPAC name is 2-chloro-N-[6-[4-(dimethylamino)cyclohexen-1-yl]-2-pyridinyl]-6-fluorobenzamide;dihydrochloride.

Molecular Properties

Compound Name2-chloro-N-[6-[4-(dimethylamino)cyclohexen-1-yl]-2-pyridinyl]-6-fluorobenzamide;dihydrochloride
PubChem CID69350870
Molecular FormulaC20H23Cl3FN3O
Molecular Weight446.78 g/mol
Exact Mass445.09
IUPAC Name2-chloro-N-[6-[4-(dimethylamino)cyclohexen-1-yl]-2-pyridinyl]-6-fluorobenzamide;dihydrochloride
SMILESCN(C)C1CC=C(c2cccc(NC(=O)c3c(F)cccc3Cl)n2)CC1.Cl.Cl
InChIInChI=1S/C20H21ClFN3O.2ClH/c1-25(2)14-11-9-13(10-12-14)17-7-4-8-18(23-17)24-20(26)19-15(21)5-3-6-16(19)22;;/h3-9,14H,10-12H2,1-2H3,(H,23,24,26);2*1H
InChIKeyVBFDNJOFBHHIPL-UHFFFAOYSA-N
XLogP5.47
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.78
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[6-[4-(dimethylamino)cyclohexen-1-yl]-2-pyridinyl]-6-fluorobenzamide;dihydrochloride?
The IUPAC name of 2-chloro-N-[6-[4-(dimethylamino)cyclohexen-1-yl]-2-pyridinyl]-6-fluorobenzamide;dihydrochloride (CID 69350870) is 2-chloro-N-[6-[4-(dimethylamino)cyclohexen-1-yl]-2-pyridinyl]-6-fluorobenzamide;dihydrochloride.
What is the SMILES notation for 2-chloro-N-[6-[4-(dimethylamino)cyclohexen-1-yl]-2-pyridinyl]-6-fluorobenzamide;dihydrochloride?
The canonical SMILES for 2-chloro-N-[6-[4-(dimethylamino)cyclohexen-1-yl]-2-pyridinyl]-6-fluorobenzamide;dihydrochloride is CN(C)C1CC=C(c2cccc(NC(=O)c3c(F)cccc3Cl)n2)CC1.Cl.Cl.
What is the InChIKey of 2-chloro-N-[6-[4-(dimethylamino)cyclohexen-1-yl]-2-pyridinyl]-6-fluorobenzamide;dihydrochloride?
The InChIKey is VBFDNJOFBHHIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O.2ClH/c1-25(2)14-11-9-13(10-12-14)17-7-4-8-18(23-17)24-20(26)19-15(21)5-3-6-16(19)22;;/h3-9,14H,10-12H2,1-2H3,(H,23,24,26);2*1H.
What are the key properties of 2-chloro-N-[6-[4-(dimethylamino)cyclohexen-1-yl]-2-pyridinyl]-6-fluorobenzamide;dihydrochloride?
2-chloro-N-[6-[4-(dimethylamino)cyclohexen-1-yl]-2-pyridinyl]-6-fluorobenzamide;dihydrochloride has a molecular weight of 446.78 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[6-[4-(dimethylamino)cyclohexen-1-yl]-2-pyridinyl]-6-fluorobenzamide;dihydrochloride is sourced from PubChem (CID 69350870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).