ethyl 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylate

C29H26ClF9N4O3 — CID 87069603

About ethyl 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylate

ethyl 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylate (PubChem CID 87069603) has the molecular formula C29H26ClF9N4O3 and a molecular weight of 684.99 g/mol. Its IUPAC name is ethyl 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylate
• PubChem CID: 87069603
• Molecular Formula: C29H26ClF9N4O3
• Molecular Weight: 684.99 g/mol
• Exact Mass: 684.15
• IUPAC Name: ethyl 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(c2cnc(N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)Cc3cc(C(F)(F)F)cc(Cl)c3O)nc2)CC1
• InChI: InChI=1S/C29H26ClF9N4O3/c1-2-46-25(45)17-3-5-42(6-4-17)22-12-40-26(41-13-22)43(15-18-9-21(29(37,38)39)11-23(30)24(18)44)14-16-7-19(27(31,32)33)10-20(8-16)28(34,35)36/h7-13,17,44H,2-6,14-15H2,1H3
• InChIKey: DVTZWWXDDFARJV-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 78.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.99
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylate (CID 87069603) is ethyl 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylate.

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

The canonical SMILES for ethyl 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cnc(N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)Cc3cc(C(F)(F)F)cc(Cl)c3O)nc2)CC1.

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

The InChIKey is DVTZWWXDDFARJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF9N4O3/c1-2-46-25(45)17-3-5-42(6-4-17)22-12-40-26(41-13-22)43(15-18-9-21(29(37,38)39)11-23(30)24(18)44)14-16-7-19(27(31,32)33)10-20(8-16)28(34,35)36/h7-13,17,44H,2-6,14-15H2,1H3.

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

ethyl 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylate has a molecular weight of 684.99 g/mol, XLogP of 7.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylate is sourced from PubChem (CID 87069603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).