bis(3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine);dihydrochloride

C18H20Cl2F6N4 — CID 173031147

IUPACbis(3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine);dihydrochloride
SMILESCl.Cl.FC(F)(F)c1cnc2c(c1)CNCC2.FC(F)(F)c1cnc2c(c1)CNCC2
InChIInChI=1S/2C9H9F3N2.2ClH/c2*10-9(11,12)7-3-6-4-13-2-1-8(6)14-5-7;;/h2*3,5,13H,1-2,4H2;2*1H
InChIKeyUBGXDVKWIDDYIP-UHFFFAOYSA-N
MW477.28 g/mol
LogP4.34
Rot. Bonds

About bis(3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine);dihydrochloride

bis(3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine);dihydrochloride (PubChem CID 173031147) has the molecular formula C18H20Cl2F6N4 and a molecular weight of 477.28 g/mol. Its IUPAC name is bis(3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine);dihydrochloride.

Molecular Properties

Compound Namebis(3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine);dihydrochloride
PubChem CID173031147
Molecular FormulaC18H20Cl2F6N4
Molecular Weight477.28 g/mol
Exact Mass476.10
IUPAC Namebis(3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine);dihydrochloride
SMILESCl.Cl.FC(F)(F)c1cnc2c(c1)CNCC2.FC(F)(F)c1cnc2c(c1)CNCC2
InChIInChI=1S/2C9H9F3N2.2ClH/c2*10-9(11,12)7-3-6-4-13-2-1-8(6)14-5-7;;/h2*3,5,13H,1-2,4H2;2*1H
InChIKeyUBGXDVKWIDDYIP-UHFFFAOYSA-N
XLogP4.34
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.28
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-N'-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine
CID 146398921
(8S)-N-(3-piperazin-1-ylpropyl)-N-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 145952601
(Z)-N'-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine
CID 147278919
CXCR4 antagonist 4
CID 155807735
CXCR4 antagonist 3
CID 163196369
N-(4,4-difluorocyclohexyl)-N'-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
CID 166627789
N'-[[(7S)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
CID 166633180
[2-Pyridin-3-yl-6-(trifluoromethyl)pyridin-4-yl]methanamine
CID 122516916
US11458138, Example 305
CID 137350719
(8S)-N-(3-piperazin-1-ylpropyl)-N-[[(7S)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 145955694
(3-Piperidylpropyl){2-[2-(trifluoromethyl)(3-pyridyl)](4-quinolyl)}amine
CID 141703822
5,6,7,8-Tetrahydro-1,6-naphthyridine dihydrochloride
CID 22480852

Frequently Asked Questions

What is the IUPAC name of bis(3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine);dihydrochloride?
The IUPAC name of bis(3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine);dihydrochloride (CID 173031147) is bis(3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine);dihydrochloride.
What is the SMILES notation for bis(3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine);dihydrochloride?
The canonical SMILES for bis(3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine);dihydrochloride is Cl.Cl.FC(F)(F)c1cnc2c(c1)CNCC2.FC(F)(F)c1cnc2c(c1)CNCC2.
What is the InChIKey of bis(3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine);dihydrochloride?
The InChIKey is UBGXDVKWIDDYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H9F3N2.2ClH/c2*10-9(11,12)7-3-6-4-13-2-1-8(6)14-5-7;;/h2*3,5,13H,1-2,4H2;2*1H.
What are the key properties of bis(3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine);dihydrochloride?
bis(3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine);dihydrochloride has a molecular weight of 477.28 g/mol, XLogP of 4.34, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine);dihydrochloride is sourced from PubChem (CID 173031147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).