1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[ethoxycarbonyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid

C32H32F9N5O4 — CID 87263186

About 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[ethoxycarbonyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid

1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[ethoxycarbonyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid (PubChem CID 87263186) has the molecular formula C32H32F9N5O4 and a molecular weight of 721.62 g/mol. Its IUPAC name is 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[ethoxycarbonyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[ethoxycarbonyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid
• PubChem CID: 87263186
• Molecular Formula: C32H32F9N5O4
• Molecular Weight: 721.62 g/mol
• Exact Mass: 721.23
• IUPAC Name: 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[ethoxycarbonyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid
• SMILES: CCOC(=O)N(CC)c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(N2CCC(C(=O)O)CC2)cn1
• InChI: InChI=1S/C32H32F9N5O4/c1-3-46(29(49)50-4-2)26-6-5-22(30(33,34)35)13-21(26)18-45(17-19-11-23(31(36,37)38)14-24(12-19)32(39,40)41)28-42-15-25(16-43-28)44-9-7-20(8-10-44)27(47)48/h5-6,11-16,20H,3-4,7-10,17-18H2,1-2H3,(H,47,48)
• InChIKey: ZLPPWXJUHUDUTD-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 99.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.62
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[ethoxycarbonyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[ethoxycarbonyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid (CID 87263186) is 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[ethoxycarbonyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[ethoxycarbonyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[ethoxycarbonyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid is CCOC(=O)N(CC)c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(N2CCC(C(=O)O)CC2)cn1.

What is the InChIKey of 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[ethoxycarbonyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid?

The InChIKey is ZLPPWXJUHUDUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F9N5O4/c1-3-46(29(49)50-4-2)26-6-5-22(30(33,34)35)13-21(26)18-45(17-19-11-23(31(36,37)38)14-24(12-19)32(39,40)41)28-42-15-25(16-43-28)44-9-7-20(8-10-44)27(47)48/h5-6,11-16,20H,3-4,7-10,17-18H2,1-2H3,(H,47,48).

What are the key properties of 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[ethoxycarbonyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid?

1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[ethoxycarbonyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid has a molecular weight of 721.62 g/mol, XLogP of 8.02, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[ethoxycarbonyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 87263186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).