N-[[1-[2-(4-hydroxypiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-5-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide

C23H31F6N3O3 — CID 130216356

About N-[[1-[2-(4-hydroxypiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-5-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide

N-[[1-[2-(4-hydroxypiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-5-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide (PubChem CID 130216356) has the molecular formula C23H31F6N3O3 and a molecular weight of 511.51 g/mol. Its IUPAC name is N-[[1-[2-(4-hydroxypiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-5-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

• Compound Name: N-[[1-[2-(4-hydroxypiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-5-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
• PubChem CID: 130216356
• Molecular Formula: C23H31F6N3O3
• Molecular Weight: 511.51 g/mol
• Exact Mass: 511.23
• IUPAC Name: N-[[1-[2-(4-hydroxypiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-5-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
• SMILES: CC1(C(F)(F)F)C=C(C(F)(F)F)C=C(C(=O)NCC2CCN(C(=O)CN3CCC(O)CC3)CC2)C1
• InChI: InChI=1S/C23H31F6N3O3/c1-21(23(27,28)29)11-16(10-17(12-21)22(24,25)26)20(35)30-13-15-2-8-32(9-3-15)19(34)14-31-6-4-18(33)5-7-31/h10,12,15,18,33H,2-9,11,13-14H2,1H3,(H,30,35)
• InChIKey: TXVJLFBCVUAEEH-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.51
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(4-hydroxypiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-5-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide?

The IUPAC name of N-[[1-[2-(4-hydroxypiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-5-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide (CID 130216356) is N-[[1-[2-(4-hydroxypiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-5-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide.

What is the SMILES notation for N-[[1-[2-(4-hydroxypiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-5-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide?

The canonical SMILES for N-[[1-[2-(4-hydroxypiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-5-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide is CC1(C(F)(F)F)C=C(C(F)(F)F)C=C(C(=O)NCC2CCN(C(=O)CN3CCC(O)CC3)CC2)C1.

What is the InChIKey of N-[[1-[2-(4-hydroxypiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-5-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide?

The InChIKey is TXVJLFBCVUAEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F6N3O3/c1-21(23(27,28)29)11-16(10-17(12-21)22(24,25)26)20(35)30-13-15-2-8-32(9-3-15)19(34)14-31-6-4-18(33)5-7-31/h10,12,15,18,33H,2-9,11,13-14H2,1H3,(H,30,35).

What are the key properties of N-[[1-[2-(4-hydroxypiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-5-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide?

N-[[1-[2-(4-hydroxypiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-5-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide has a molecular weight of 511.51 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[2-(4-hydroxypiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-5-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 130216356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).