3-N-methyl-3-N-(2-piperazin-1-ylethyl)-1-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxamide

C40H46F3N7O3 — CID 66587421

IUPAC3-N-methyl-3-N-(2-piperazin-1-ylethyl)-1-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxamide
SMILESCN(CCN1CCNCC1)C(=O)C1=CC=CC(C(N)=O)(c2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)C1
InChIInChI=1S/C40H46F3N7O3/c1-48(21-22-49-19-15-45-16-20-49)37(52)30-8-6-13-39(26-30,38(44)53)34-11-10-32(50-17-3-2-4-18-50)25-33(34)35-24-29(12-14-46-35)36(51)47-27-28-7-5-9-31(23-28)40(41,42)43/h5-14,23-25,45H,2-4,15-22,26-27H2,1H3,(H2,44,53)(H,47,51)
InChIKeyAWALMOUJXJAYED-UHFFFAOYSA-N
MW729.85 g/mol
LogP4.66
Rot. Bonds11

About 3-N-methyl-3-N-(2-piperazin-1-ylethyl)-1-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxamide

3-N-methyl-3-N-(2-piperazin-1-ylethyl)-1-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxamide (PubChem CID 66587421) has the molecular formula C40H46F3N7O3 and a molecular weight of 729.85 g/mol. Its IUPAC name is 3-N-methyl-3-N-(2-piperazin-1-ylethyl)-1-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-methyl-3-N-(2-piperazin-1-ylethyl)-1-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxamide
PubChem CID66587421
Molecular FormulaC40H46F3N7O3
Molecular Weight729.85 g/mol
Exact Mass729.36
IUPAC Name3-N-methyl-3-N-(2-piperazin-1-ylethyl)-1-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxamide
SMILESCN(CCN1CCNCC1)C(=O)C1=CC=CC(C(N)=O)(c2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)C1
InChIInChI=1S/C40H46F3N7O3/c1-48(21-22-49-19-15-45-16-20-49)37(52)30-8-6-13-39(26-30,38(44)53)34-11-10-32(50-17-3-2-4-18-50)25-33(34)35-24-29(12-14-46-35)36(51)47-27-28-7-5-9-31(23-28)40(41,42)43/h5-14,23-25,45H,2-4,15-22,26-27H2,1H3,(H2,44,53)(H,47,51)
InChIKeyAWALMOUJXJAYED-UHFFFAOYSA-N
XLogP4.66
TPSA123.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500729.85
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 3-N-methyl-3-N-(2-piperazin-1-ylethyl)-1-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-3-N-(2-piperazin-1-ylethyl)-1-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxamide?
The IUPAC name of 3-N-methyl-3-N-(2-piperazin-1-ylethyl)-1-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxamide (CID 66587421) is 3-N-methyl-3-N-(2-piperazin-1-ylethyl)-1-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-methyl-3-N-(2-piperazin-1-ylethyl)-1-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxamide?
The canonical SMILES for 3-N-methyl-3-N-(2-piperazin-1-ylethyl)-1-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxamide is CN(CCN1CCNCC1)C(=O)C1=CC=CC(C(N)=O)(c2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)C1.
What is the InChIKey of 3-N-methyl-3-N-(2-piperazin-1-ylethyl)-1-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxamide?
The InChIKey is AWALMOUJXJAYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46F3N7O3/c1-48(21-22-49-19-15-45-16-20-49)37(52)30-8-6-13-39(26-30,38(44)53)34-11-10-32(50-17-3-2-4-18-50)25-33(34)35-24-29(12-14-46-35)36(51)47-27-28-7-5-9-31(23-28)40(41,42)43/h5-14,23-25,45H,2-4,15-22,26-27H2,1H3,(H2,44,53)(H,47,51).
What are the key properties of 3-N-methyl-3-N-(2-piperazin-1-ylethyl)-1-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxamide?
3-N-methyl-3-N-(2-piperazin-1-ylethyl)-1-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxamide has a molecular weight of 729.85 g/mol, XLogP of 4.66, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-3-N-(2-piperazin-1-ylethyl)-1-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxamide is sourced from PubChem (CID 66587421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).