4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C30H35F3N8O3 — CID 10258212

IUPAC4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCN1CCN(CC(=O)Nc2cc(COc3cccnc3N3CCN(C(=O)Nc4cccc(C(F)(F)F)c4)CC3)ccn2)CC1
InChIInChI=1S/C30H35F3N8O3/c1-38-10-12-39(13-11-38)20-27(42)37-26-18-22(7-9-34-26)21-44-25-6-3-8-35-28(25)40-14-16-41(17-15-40)29(43)36-24-5-2-4-23(19-24)30(31,32)33/h2-9,18-19H,10-17,20-21H2,1H3,(H,36,43)(H,34,37,42)
InChIKeyNFELGXMDZAGBAJ-UHFFFAOYSA-N
MW612.66 g/mol
LogP3.61
Rot. Bonds8

About 4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 10258212) has the molecular formula C30H35F3N8O3 and a molecular weight of 612.66 g/mol. Its IUPAC name is 4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID10258212
Molecular FormulaC30H35F3N8O3
Molecular Weight612.66 g/mol
Exact Mass612.28
IUPAC Name4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCN1CCN(CC(=O)Nc2cc(COc3cccnc3N3CCN(C(=O)Nc4cccc(C(F)(F)F)c4)CC3)ccn2)CC1
InChIInChI=1S/C30H35F3N8O3/c1-38-10-12-39(13-11-38)20-27(42)37-26-18-22(7-9-34-26)21-44-25-6-3-8-35-28(25)40-14-16-41(17-15-40)29(43)36-24-5-2-4-23(19-24)30(31,32)33/h2-9,18-19H,10-17,20-21H2,1H3,(H,36,43)(H,34,37,42)
InChIKeyNFELGXMDZAGBAJ-UHFFFAOYSA-N
XLogP3.61
TPSA106.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.66
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 10258212) is 4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is CN1CCN(CC(=O)Nc2cc(COc3cccnc3N3CCN(C(=O)Nc4cccc(C(F)(F)F)c4)CC3)ccn2)CC1.
What is the InChIKey of 4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is NFELGXMDZAGBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N8O3/c1-38-10-12-39(13-11-38)20-27(42)37-26-18-22(7-9-34-26)21-44-25-6-3-8-35-28(25)40-14-16-41(17-15-40)29(43)36-24-5-2-4-23(19-24)30(31,32)33/h2-9,18-19H,10-17,20-21H2,1H3,(H,36,43)(H,34,37,42).
What are the key properties of 4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 612.66 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 10258212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).