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

C34H46F3N9O — CID 162681753

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

1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-2-yl]piperidine-4-carboxamide (PubChem CID 162681753) has the molecular formula C34H46F3N9O and a molecular weight of 653.80 g/mol. Its IUPAC name is 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-2-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-2-yl]piperidine-4-carboxamide
• PubChem CID: 162681753
• Molecular Formula: C34H46F3N9O
• Molecular Weight: 653.80 g/mol
• Exact Mass: 653.38
• IUPAC Name: 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-2-yl]piperidine-4-carboxamide
• SMILES: N#Cc1ccc(N2CCC(C(=O)Nc3ncc(N4CCC(CN5CCN(CC6CCNCC6)CC5)CC4)cn3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C34H46F3N9O/c35-34(36,37)31-19-29(2-1-28(31)20-38)45-13-7-27(8-14-45)32(47)42-33-40-21-30(22-41-33)46-11-5-26(6-12-46)24-44-17-15-43(16-18-44)23-25-3-9-39-10-4-25/h1-2,19,21-22,25-27,39H,3-18,23-24H2,(H,40,41,42,47)
• InChIKey: KGGSAEHJVRDJPX-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 103.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.80
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-2-yl]piperidine-4-carboxamide (CID 162681753) is 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-2-yl]piperidine-4-carboxamide.

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

The canonical SMILES for 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-2-yl]piperidine-4-carboxamide is N#Cc1ccc(N2CCC(C(=O)Nc3ncc(N4CCC(CN5CCN(CC6CCNCC6)CC5)CC4)cn3)CC2)cc1C(F)(F)F.

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

The InChIKey is KGGSAEHJVRDJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46F3N9O/c35-34(36,37)31-19-29(2-1-28(31)20-38)45-13-7-27(8-14-45)32(47)42-33-40-21-30(22-41-33)46-11-5-26(6-12-46)24-44-17-15-43(16-18-44)23-25-3-9-39-10-4-25/h1-2,19,21-22,25-27,39H,3-18,23-24H2,(H,40,41,42,47).

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

1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-2-yl]piperidine-4-carboxamide has a molecular weight of 653.80 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 162681753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).