N-[1-[1-[5-methoxy-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide

C26H34F3N5O4S — CID 147700086

About N-[1-[1-[5-methoxy-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide

N-[1-[1-[5-methoxy-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide (PubChem CID 147700086) has the molecular formula C26H34F3N5O4S and a molecular weight of 569.65 g/mol. Its IUPAC name is N-[1-[1-[5-methoxy-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[1-[1-[5-methoxy-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide
• PubChem CID: 147700086
• Molecular Formula: C26H34F3N5O4S
• Molecular Weight: 569.65 g/mol
• Exact Mass: 569.23
• IUPAC Name: N-[1-[1-[5-methoxy-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide
• SMILES: COc1c(Cc2cccc(C(F)(F)F)c2)ncnc1C(=O)N1CCC(N2CCC(N(C)S(C)(=O)=O)CC2)CC1
• InChI: InChI=1S/C26H34F3N5O4S/c1-32(39(3,36)37)20-7-11-33(12-8-20)21-9-13-34(14-10-21)25(35)23-24(38-2)22(30-17-31-23)16-18-5-4-6-19(15-18)26(27,28)29/h4-6,15,17,20-21H,7-14,16H2,1-3H3
• InChIKey: GSRFQLTVYWHOFF-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 95.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.65
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[5-methoxy-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide?

The IUPAC name of N-[1-[1-[5-methoxy-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide (CID 147700086) is N-[1-[1-[5-methoxy-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[1-[1-[5-methoxy-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[1-[1-[5-methoxy-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide is COc1c(Cc2cccc(C(F)(F)F)c2)ncnc1C(=O)N1CCC(N2CCC(N(C)S(C)(=O)=O)CC2)CC1.

What is the InChIKey of N-[1-[1-[5-methoxy-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide?

The InChIKey is GSRFQLTVYWHOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N5O4S/c1-32(39(3,36)37)20-7-11-33(12-8-20)21-9-13-34(14-10-21)25(35)23-24(38-2)22(30-17-31-23)16-18-5-4-6-19(15-18)26(27,28)29/h4-6,15,17,20-21H,7-14,16H2,1-3H3.

What are the key properties of N-[1-[1-[5-methoxy-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide?

N-[1-[1-[5-methoxy-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide has a molecular weight of 569.65 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-[5-methoxy-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 147700086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).