2-methyl-5-[(4-methylpiperazin-2-yl)methylamino]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;2,2,2-trifluoroacetic acid

C28H33F3N4O3 — CID 175710921

IUPAC2-methyl-5-[(4-methylpiperazin-2-yl)methylamino]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NCC2CN(C)CCN2)cc1C(=O)N[C@H](C)c1cccc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C26H32N4O.C2HF3O2/c1-18-11-12-21(28-16-22-17-30(3)14-13-27-22)15-25(18)26(31)29-19(2)23-10-6-8-20-7-4-5-9-24(20)23;3-2(4,5)1(6)7/h4-12,15,19,22,27-28H,13-14,16-17H2,1-3H3,(H,29,31);(H,6,7)/t19-,22?;/m1./s1
InChIKeyDRLPDOHOQQIXGX-AQURJOKPSA-N
MW530.59 g/mol
LogP4.59
Rot. Bonds6

About 2-methyl-5-[(4-methylpiperazin-2-yl)methylamino]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;2,2,2-trifluoroacetic acid

2-methyl-5-[(4-methylpiperazin-2-yl)methylamino]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 175710921) has the molecular formula C28H33F3N4O3 and a molecular weight of 530.59 g/mol. Its IUPAC name is 2-methyl-5-[(4-methylpiperazin-2-yl)methylamino]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methyl-5-[(4-methylpiperazin-2-yl)methylamino]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID175710921
Molecular FormulaC28H33F3N4O3
Molecular Weight530.59 g/mol
Exact Mass530.25
IUPAC Name2-methyl-5-[(4-methylpiperazin-2-yl)methylamino]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NCC2CN(C)CCN2)cc1C(=O)N[C@H](C)c1cccc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C26H32N4O.C2HF3O2/c1-18-11-12-21(28-16-22-17-30(3)14-13-27-22)15-25(18)26(31)29-19(2)23-10-6-8-20-7-4-5-9-24(20)23;3-2(4,5)1(6)7/h4-12,15,19,22,27-28H,13-14,16-17H2,1-3H3,(H,29,31);(H,6,7)/t19-,22?;/m1./s1
InChIKeyDRLPDOHOQQIXGX-AQURJOKPSA-N
XLogP4.59
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.59
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(4-methylpiperazin-2-yl)methylamino]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methyl-5-[(4-methylpiperazin-2-yl)methylamino]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;2,2,2-trifluoroacetic acid (CID 175710921) is 2-methyl-5-[(4-methylpiperazin-2-yl)methylamino]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methyl-5-[(4-methylpiperazin-2-yl)methylamino]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methyl-5-[(4-methylpiperazin-2-yl)methylamino]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;2,2,2-trifluoroacetic acid is Cc1ccc(NCC2CN(C)CCN2)cc1C(=O)N[C@H](C)c1cccc2ccccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-5-[(4-methylpiperazin-2-yl)methylamino]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is DRLPDOHOQQIXGX-AQURJOKPSA-N. The full InChI is InChI=1S/C26H32N4O.C2HF3O2/c1-18-11-12-21(28-16-22-17-30(3)14-13-27-22)15-25(18)26(31)29-19(2)23-10-6-8-20-7-4-5-9-24(20)23;3-2(4,5)1(6)7/h4-12,15,19,22,27-28H,13-14,16-17H2,1-3H3,(H,29,31);(H,6,7)/t19-,22?;/m1./s1.
What are the key properties of 2-methyl-5-[(4-methylpiperazin-2-yl)methylamino]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;2,2,2-trifluoroacetic acid?
2-methyl-5-[(4-methylpiperazin-2-yl)methylamino]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 530.59 g/mol, XLogP of 4.59, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(4-methylpiperazin-2-yl)methylamino]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175710921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).