N-[3-chloro-5-(trifluoromethyl)phenyl]-4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]piperazine-1-carboxamide

C30H34ClF3N8O3 — CID 10258679

IUPACN-[3-chloro-5-(trifluoromethyl)phenyl]-4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]piperazine-1-carboxamide
SMILESCN1CCN(CC(=O)Nc2cc(COc3cccnc3N3CCN(C(=O)Nc4cc(Cl)cc(C(F)(F)F)c4)CC3)ccn2)CC1
InChIInChI=1S/C30H34ClF3N8O3/c1-39-7-9-40(10-8-39)19-27(43)38-26-15-21(4-6-35-26)20-45-25-3-2-5-36-28(25)41-11-13-42(14-12-41)29(44)37-24-17-22(30(32,33)34)16-23(31)18-24/h2-6,15-18H,7-14,19-20H2,1H3,(H,37,44)(H,35,38,43)
InChIKeyDFTBBMOVEYSUPG-UHFFFAOYSA-N
MW647.10 g/mol
LogP4.27
Rot. Bonds8

About N-[3-chloro-5-(trifluoromethyl)phenyl]-4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]piperazine-1-carboxamide

N-[3-chloro-5-(trifluoromethyl)phenyl]-4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]piperazine-1-carboxamide (PubChem CID 10258679) has the molecular formula C30H34ClF3N8O3 and a molecular weight of 647.10 g/mol. Its IUPAC name is N-[3-chloro-5-(trifluoromethyl)phenyl]-4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-5-(trifluoromethyl)phenyl]-4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]piperazine-1-carboxamide
PubChem CID10258679
Molecular FormulaC30H34ClF3N8O3
Molecular Weight647.10 g/mol
Exact Mass646.24
IUPAC NameN-[3-chloro-5-(trifluoromethyl)phenyl]-4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]piperazine-1-carboxamide
SMILESCN1CCN(CC(=O)Nc2cc(COc3cccnc3N3CCN(C(=O)Nc4cc(Cl)cc(C(F)(F)F)c4)CC3)ccn2)CC1
InChIInChI=1S/C30H34ClF3N8O3/c1-39-7-9-40(10-8-39)19-27(43)38-26-15-21(4-6-35-26)20-45-25-3-2-5-36-28(25)41-11-13-42(14-12-41)29(44)37-24-17-22(30(32,33)34)16-23(31)18-24/h2-6,15-18H,7-14,19-20H2,1H3,(H,37,44)(H,35,38,43)
InChIKeyDFTBBMOVEYSUPG-UHFFFAOYSA-N
XLogP4.27
TPSA106.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.10
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-(trifluoromethyl)phenyl]-4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]piperazine-1-carboxamide?
The IUPAC name of N-[3-chloro-5-(trifluoromethyl)phenyl]-4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]piperazine-1-carboxamide (CID 10258679) is N-[3-chloro-5-(trifluoromethyl)phenyl]-4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[3-chloro-5-(trifluoromethyl)phenyl]-4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]piperazine-1-carboxamide?
The canonical SMILES for N-[3-chloro-5-(trifluoromethyl)phenyl]-4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]piperazine-1-carboxamide is CN1CCN(CC(=O)Nc2cc(COc3cccnc3N3CCN(C(=O)Nc4cc(Cl)cc(C(F)(F)F)c4)CC3)ccn2)CC1.
What is the InChIKey of N-[3-chloro-5-(trifluoromethyl)phenyl]-4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]piperazine-1-carboxamide?
The InChIKey is DFTBBMOVEYSUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClF3N8O3/c1-39-7-9-40(10-8-39)19-27(43)38-26-15-21(4-6-35-26)20-45-25-3-2-5-36-28(25)41-11-13-42(14-12-41)29(44)37-24-17-22(30(32,33)34)16-23(31)18-24/h2-6,15-18H,7-14,19-20H2,1H3,(H,37,44)(H,35,38,43).
What are the key properties of N-[3-chloro-5-(trifluoromethyl)phenyl]-4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]piperazine-1-carboxamide?
N-[3-chloro-5-(trifluoromethyl)phenyl]-4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]piperazine-1-carboxamide has a molecular weight of 647.10 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-(trifluoromethyl)phenyl]-4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]piperazine-1-carboxamide is sourced from PubChem (CID 10258679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).