1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide

C32H43F3N8O — CID 162681658

IUPAC1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide
SMILESCN(CCN1CCNCC1)CC1CCN(c2ccc(NC(=O)C3CCN(c4ccc(C#N)c(C(F)(F)F)c4)CC3)nc2)CC1
InChIInChI=1S/C32H43F3N8O/c1-40(18-19-41-16-10-37-11-17-41)23-24-6-12-43(13-7-24)28-4-5-30(38-22-28)39-31(44)25-8-14-42(15-9-25)27-3-2-26(21-36)29(20-27)32(33,34)35/h2-5,20,22,24-25,37H,6-19,23H2,1H3,(H,38,39,44)
InChIKeyDVTZHWJMVFJVHF-UHFFFAOYSA-N
MW612.75 g/mol
LogP3.88
Rot. Bonds9

About 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide

1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide (PubChem CID 162681658) has the molecular formula C32H43F3N8O and a molecular weight of 612.75 g/mol. Its IUPAC name is 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide
PubChem CID162681658
Molecular FormulaC32H43F3N8O
Molecular Weight612.75 g/mol
Exact Mass612.35
IUPAC Name1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide
SMILESCN(CCN1CCNCC1)CC1CCN(c2ccc(NC(=O)C3CCN(c4ccc(C#N)c(C(F)(F)F)c4)CC3)nc2)CC1
InChIInChI=1S/C32H43F3N8O/c1-40(18-19-41-16-10-37-11-17-41)23-24-6-12-43(13-7-24)28-4-5-30(38-22-28)39-31(44)25-8-14-42(15-9-25)27-3-2-26(21-36)29(20-27)32(33,34)35/h2-5,20,22,24-25,37H,6-19,23H2,1H3,(H,38,39,44)
InChIKeyDVTZHWJMVFJVHF-UHFFFAOYSA-N
XLogP3.88
TPSA90.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.75
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide (CID 162681658) is 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide is CN(CCN1CCNCC1)CC1CCN(c2ccc(NC(=O)C3CCN(c4ccc(C#N)c(C(F)(F)F)c4)CC3)nc2)CC1.
What is the InChIKey of 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide?
The InChIKey is DVTZHWJMVFJVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43F3N8O/c1-40(18-19-41-16-10-37-11-17-41)23-24-6-12-43(13-7-24)28-4-5-30(38-22-28)39-31(44)25-8-14-42(15-9-25)27-3-2-26(21-36)29(20-27)32(33,34)35/h2-5,20,22,24-25,37H,6-19,23H2,1H3,(H,38,39,44).
What are the key properties of 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide?
1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide has a molecular weight of 612.75 g/mol, XLogP of 3.88, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide is sourced from PubChem (CID 162681658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).