1-[4-isocyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[(2R)-2-methyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide

About 1-[4-isocyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[(2R)-2-methyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide

1-[4-isocyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[(2R)-2-methyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide (PubChem CID 169319585) has the molecular formula C36H49F3N8O and a molecular weight of 666.84 g/mol. Its IUPAC name is 1-[4-isocyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[(2R)-2-methyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name	1-[4-isocyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[(2R)-2-methyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide
PubChem CID	169319585
Molecular Formula	C36H49F3N8O
Molecular Weight	666.84 g/mol
Exact Mass	666.40
IUPAC Name	1-[4-isocyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[(2R)-2-methyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide
SMILES	[C-]#[N+]c1ccc(N2CCC(C(=O)Nc3ccc(N4CCC(CN5CCN(CC6CCNCC6)C[C@H]5C)CC4)cn3)CC2)cc1C(F)(F)F
InChI	InChI=1S/C36H49F3N8O/c1-26-23-44(24-27-7-13-41-14-8-27)19-20-47(26)25-28-9-15-46(16-10-28)31-4-6-34(42-22-31)43-35(48)29-11-17-45(18-12-29)30-3-5-33(40-2)32(21-30)36(37,38)39/h3-6,21-22,26-29,41H,7-20,23-25H2,1H3,(H,42,43,48)/t26-/m1/s1
InChIKey	UEYZKJNOEKNRPA-AREMUKBSSA-N
XLogP	5.73
TPSA	71.34 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.84
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[4-isocyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[(2R)-2-methyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide?

The IUPAC name of 1-[4-isocyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[(2R)-2-methyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide (CID 169319585) is 1-[4-isocyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[(2R)-2-methyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[4-isocyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[(2R)-2-methyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[4-isocyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[(2R)-2-methyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide is [C-]#[N+]c1ccc(N2CCC(C(=O)Nc3ccc(N4CCC(CN5CCN(CC6CCNCC6)C[C@H]5C)CC4)cn3)CC2)cc1C(F)(F)F.

What is the InChIKey of 1-[4-isocyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[(2R)-2-methyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide?

The InChIKey is UEYZKJNOEKNRPA-AREMUKBSSA-N. The full InChI is InChI=1S/C36H49F3N8O/c1-26-23-44(24-27-7-13-41-14-8-27)19-20-47(26)25-28-9-15-46(16-10-28)31-4-6-34(42-22-31)43-35(48)29-11-17-45(18-12-29)30-3-5-33(40-2)32(21-30)36(37,38)39/h3-6,21-22,26-29,41H,7-20,23-25H2,1H3,(H,42,43,48)/t26-/m1/s1.

What are the key properties of 1-[4-isocyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[(2R)-2-methyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide?

1-[4-isocyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[(2R)-2-methyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide has a molecular weight of 666.84 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-isocyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[(2R)-2-methyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide is sourced from PubChem (CID 169319585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).