4-[2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid

C39H45F6N5O5 — CID 76593158

About 4-[2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid

4-[2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid (PubChem CID 76593158) has the molecular formula C39H45F6N5O5 and a molecular weight of 777.81 g/mol. Its IUPAC name is 4-[2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid
• PubChem CID: 76593158
• Molecular Formula: C39H45F6N5O5
• Molecular Weight: 777.81 g/mol
• Exact Mass: 777.33
• IUPAC Name: 4-[2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid
• SMILES: CCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)CC(Cc2ccccc2)N1C(=O)OC1CCC(C(=O)O)CC1
• InChI: InChI=1S/C39H45F6N5O5/c1-2-30-20-31(21-32(18-25-6-4-3-5-7-25)50(30)37(53)55-34-10-8-27(9-11-34)35(51)52)49(36-46-22-33(23-47-36)48-12-14-54-15-13-48)24-26-16-28(38(40,41)42)19-29(17-26)39(43,44)45/h3-7,16-17,19,22-23,27,30-32,34H,2,8-15,18,20-21,24H2,1H3,(H,51,52)
• InChIKey: CQMFKSGLOVRFGO-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 108.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.81
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid?

The IUPAC name of 4-[2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid (CID 76593158) is 4-[2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid is CCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)CC(Cc2ccccc2)N1C(=O)OC1CCC(C(=O)O)CC1.

What is the InChIKey of 4-[2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid?

The InChIKey is CQMFKSGLOVRFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45F6N5O5/c1-2-30-20-31(21-32(18-25-6-4-3-5-7-25)50(30)37(53)55-34-10-8-27(9-11-34)35(51)52)49(36-46-22-33(23-47-36)48-12-14-54-15-13-48)24-26-16-28(38(40,41)42)19-29(17-26)39(43,44)45/h3-7,16-17,19,22-23,27,30-32,34H,2,8-15,18,20-21,24H2,1H3,(H,51,52).

What are the key properties of 4-[2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid?

4-[2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid has a molecular weight of 777.81 g/mol, XLogP of 7.99, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 76593158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).