3-[5-[4-[(3,5-dimethylpiperazin-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid;N-methyl-1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide

C39H45F6N5O3 — CID 170587982

IUPAC3-[5-[4-[(3,5-dimethylpiperazin-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid;N-methyl-1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide
SMILESCC1CN(Cc2cnc(-c3cccc4c(CCC(=O)O)cccc34)c3ccccc23)CC(C)N1.CNC(=O)C1(C(F)(F)F)CCN(CC(F)(F)F)CC1
InChIInChI=1S/C29H31N3O2.C10H14F6N2O/c1-19-16-32(17-20(2)31-19)18-22-15-30-29(26-9-4-3-8-24(22)26)27-12-6-10-23-21(13-14-28(33)34)7-5-11-25(23)27;1-17-7(19)8(10(14,15)16)2-4-18(5-3-8)6-9(11,12)13/h3-12,15,19-20,31H,13-14,16-18H2,1-2H3,(H,33,34);2-6H2,1H3,(H,17,19)
InChIKeyHUPLMPWBDGFLLR-UHFFFAOYSA-N
MW745.81 g/mol
LogP7.19
Rot. Bonds8

About 3-[5-[4-[(3,5-dimethylpiperazin-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid;N-methyl-1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide

3-[5-[4-[(3,5-dimethylpiperazin-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid;N-methyl-1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide (PubChem CID 170587982) has the molecular formula C39H45F6N5O3 and a molecular weight of 745.81 g/mol. Its IUPAC name is 3-[5-[4-[(3,5-dimethylpiperazin-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid;N-methyl-1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name3-[5-[4-[(3,5-dimethylpiperazin-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid;N-methyl-1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide
PubChem CID170587982
Molecular FormulaC39H45F6N5O3
Molecular Weight745.81 g/mol
Exact Mass745.34
IUPAC Name3-[5-[4-[(3,5-dimethylpiperazin-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid;N-methyl-1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide
SMILESCC1CN(Cc2cnc(-c3cccc4c(CCC(=O)O)cccc34)c3ccccc23)CC(C)N1.CNC(=O)C1(C(F)(F)F)CCN(CC(F)(F)F)CC1
InChIInChI=1S/C29H31N3O2.C10H14F6N2O/c1-19-16-32(17-20(2)31-19)18-22-15-30-29(26-9-4-3-8-24(22)26)27-12-6-10-23-21(13-14-28(33)34)7-5-11-25(23)27;1-17-7(19)8(10(14,15)16)2-4-18(5-3-8)6-9(11,12)13/h3-12,15,19-20,31H,13-14,16-18H2,1-2H3,(H,33,34);2-6H2,1H3,(H,17,19)
InChIKeyHUPLMPWBDGFLLR-UHFFFAOYSA-N
XLogP7.19
TPSA97.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.81
LogP ≤ 57.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[(3,5-dimethylpiperazin-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid;N-methyl-1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide?
The IUPAC name of 3-[5-[4-[(3,5-dimethylpiperazin-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid;N-methyl-1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide (CID 170587982) is 3-[5-[4-[(3,5-dimethylpiperazin-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid;N-methyl-1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide.
What is the SMILES notation for 3-[5-[4-[(3,5-dimethylpiperazin-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid;N-methyl-1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide?
The canonical SMILES for 3-[5-[4-[(3,5-dimethylpiperazin-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid;N-methyl-1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide is CC1CN(Cc2cnc(-c3cccc4c(CCC(=O)O)cccc34)c3ccccc23)CC(C)N1.CNC(=O)C1(C(F)(F)F)CCN(CC(F)(F)F)CC1.
What is the InChIKey of 3-[5-[4-[(3,5-dimethylpiperazin-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid;N-methyl-1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide?
The InChIKey is HUPLMPWBDGFLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2.C10H14F6N2O/c1-19-16-32(17-20(2)31-19)18-22-15-30-29(26-9-4-3-8-24(22)26)27-12-6-10-23-21(13-14-28(33)34)7-5-11-25(23)27;1-17-7(19)8(10(14,15)16)2-4-18(5-3-8)6-9(11,12)13/h3-12,15,19-20,31H,13-14,16-18H2,1-2H3,(H,33,34);2-6H2,1H3,(H,17,19).
What are the key properties of 3-[5-[4-[(3,5-dimethylpiperazin-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid;N-methyl-1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide?
3-[5-[4-[(3,5-dimethylpiperazin-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid;N-methyl-1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide has a molecular weight of 745.81 g/mol, XLogP of 7.19, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[(3,5-dimethylpiperazin-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid;N-methyl-1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide is sourced from PubChem (CID 170587982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).