3-(1-methylimidazol-4-yl)-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide;dihydrochloride

C30H28Cl2F3N5O3 — CID 127025889

IUPAC3-(1-methylimidazol-4-yl)-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide;dihydrochloride
SMILESCl.Cl.Cn1cnc(-c2cc(C(=O)N[C@@H]3CCc4ccc(Oc5ccnc6c5CCC(=O)N6)cc4C3)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C30H26F3N5O3.2ClH/c1-38-15-25(35-16-38)19-10-20(12-21(11-19)30(31,32)33)29(40)36-22-4-2-17-3-5-23(14-18(17)13-22)41-26-8-9-34-28-24(26)6-7-27(39)37-28;;/h3,5,8-12,14-16,22H,2,4,6-7,13H2,1H3,(H,36,40)(H,34,37,39);2*1H/t22-;;/m1../s1
InChIKeyJNPDPRNGEUSPRB-GJICFQLNSA-N
MW634.49 g/mol
LogP6.31
Rot. Bonds5

About 3-(1-methylimidazol-4-yl)-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide;dihydrochloride

3-(1-methylimidazol-4-yl)-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide;dihydrochloride (PubChem CID 127025889) has the molecular formula C30H28Cl2F3N5O3 and a molecular weight of 634.49 g/mol. Its IUPAC name is 3-(1-methylimidazol-4-yl)-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide;dihydrochloride.

Molecular Properties

Compound Name3-(1-methylimidazol-4-yl)-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide;dihydrochloride
PubChem CID127025889
Molecular FormulaC30H28Cl2F3N5O3
Molecular Weight634.49 g/mol
Exact Mass633.15
IUPAC Name3-(1-methylimidazol-4-yl)-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide;dihydrochloride
SMILESCl.Cl.Cn1cnc(-c2cc(C(=O)N[C@@H]3CCc4ccc(Oc5ccnc6c5CCC(=O)N6)cc4C3)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C30H26F3N5O3.2ClH/c1-38-15-25(35-16-38)19-10-20(12-21(11-19)30(31,32)33)29(40)36-22-4-2-17-3-5-23(14-18(17)13-22)41-26-8-9-34-28-24(26)6-7-27(39)37-28;;/h3,5,8-12,14-16,22H,2,4,6-7,13H2,1H3,(H,36,40)(H,34,37,39);2*1H/t22-;;/m1../s1
InChIKeyJNPDPRNGEUSPRB-GJICFQLNSA-N
XLogP6.31
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.49
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(1-methylimidazol-4-yl)-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylimidazol-4-yl)-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide;dihydrochloride?
The IUPAC name of 3-(1-methylimidazol-4-yl)-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide;dihydrochloride (CID 127025889) is 3-(1-methylimidazol-4-yl)-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide;dihydrochloride.
What is the SMILES notation for 3-(1-methylimidazol-4-yl)-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide;dihydrochloride?
The canonical SMILES for 3-(1-methylimidazol-4-yl)-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide;dihydrochloride is Cl.Cl.Cn1cnc(-c2cc(C(=O)N[C@@H]3CCc4ccc(Oc5ccnc6c5CCC(=O)N6)cc4C3)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-(1-methylimidazol-4-yl)-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide;dihydrochloride?
The InChIKey is JNPDPRNGEUSPRB-GJICFQLNSA-N. The full InChI is InChI=1S/C30H26F3N5O3.2ClH/c1-38-15-25(35-16-38)19-10-20(12-21(11-19)30(31,32)33)29(40)36-22-4-2-17-3-5-23(14-18(17)13-22)41-26-8-9-34-28-24(26)6-7-27(39)37-28;;/h3,5,8-12,14-16,22H,2,4,6-7,13H2,1H3,(H,36,40)(H,34,37,39);2*1H/t22-;;/m1../s1.
What are the key properties of 3-(1-methylimidazol-4-yl)-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide;dihydrochloride?
3-(1-methylimidazol-4-yl)-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide;dihydrochloride has a molecular weight of 634.49 g/mol, XLogP of 6.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylimidazol-4-yl)-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide;dihydrochloride is sourced from PubChem (CID 127025889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).