3-N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide

C42H46F3N7O4 — CID 66588054

IUPAC3-N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide
SMILESCC(=O)N1CCN(CCN(C)C(=O)c2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)c2)CC1
InChIInChI=1S/C42H46F3N7O4/c1-29(53)51-22-20-50(21-23-51)19-18-49(2)41(56)33-10-7-9-31(25-33)40(55)48-37-13-12-35(52-16-4-3-5-17-52)27-36(37)38-26-32(14-15-46-38)39(54)47-28-30-8-6-11-34(24-30)42(43,44)45/h6-15,24-27H,3-5,16-23,28H2,1-2H3,(H,47,54)(H,48,55)
InChIKeyUGIAUBWRVYMLCN-UHFFFAOYSA-N
MW769.87 g/mol
LogP6.18
Rot. Bonds11

About 3-N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide

3-N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide (PubChem CID 66588054) has the molecular formula C42H46F3N7O4 and a molecular weight of 769.87 g/mol. Its IUPAC name is 3-N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide
PubChem CID66588054
Molecular FormulaC42H46F3N7O4
Molecular Weight769.87 g/mol
Exact Mass769.36
IUPAC Name3-N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide
SMILESCC(=O)N1CCN(CCN(C)C(=O)c2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)c2)CC1
InChIInChI=1S/C42H46F3N7O4/c1-29(53)51-22-20-50(21-23-51)19-18-49(2)41(56)33-10-7-9-31(25-33)40(55)48-37-13-12-35(52-16-4-3-5-17-52)27-36(37)38-26-32(14-15-46-38)39(54)47-28-30-8-6-11-34(24-30)42(43,44)45/h6-15,24-27H,3-5,16-23,28H2,1-2H3,(H,47,54)(H,48,55)
InChIKeyUGIAUBWRVYMLCN-UHFFFAOYSA-N
XLogP6.18
TPSA118.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.87
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide (CID 66588054) is 3-N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide is CC(=O)N1CCN(CCN(C)C(=O)c2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)c2)CC1.
What is the InChIKey of 3-N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide?
The InChIKey is UGIAUBWRVYMLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46F3N7O4/c1-29(53)51-22-20-50(21-23-51)19-18-49(2)41(56)33-10-7-9-31(25-33)40(55)48-37-13-12-35(52-16-4-3-5-17-52)27-36(37)38-26-32(14-15-46-38)39(54)47-28-30-8-6-11-34(24-30)42(43,44)45/h6-15,24-27H,3-5,16-23,28H2,1-2H3,(H,47,54)(H,48,55).
What are the key properties of 3-N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide?
3-N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide has a molecular weight of 769.87 g/mol, XLogP of 6.18, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 66588054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).