tert-butyl 4-[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylate

C36H44ClN5O3 — CID 163378415

About tert-butyl 4-[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylate

tert-butyl 4-[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylate (PubChem CID 163378415) has the molecular formula C36H44ClN5O3 and a molecular weight of 630.23 g/mol. Its IUPAC name is tert-butyl 4-[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylate
• PubChem CID: 163378415
• Molecular Formula: C36H44ClN5O3
• Molecular Weight: 630.23 g/mol
• Exact Mass: 629.31
• IUPAC Name: tert-butyl 4-[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(C2CCN(c3nccc(COc4ccc(C(C)(C)c5cc(Cl)cc(C#N)c5)cc4)n3)CC2)CC1
• InChI: InChI=1S/C36H44ClN5O3/c1-35(2,3)45-34(43)42-18-13-27(14-19-42)26-11-16-41(17-12-26)33-39-15-10-31(40-33)24-44-32-8-6-28(7-9-32)36(4,5)29-20-25(23-38)21-30(37)22-29/h6-10,15,20-22,26-27H,11-14,16-19,24H2,1-5H3
• InChIKey: ZLCHZTINFCGLLW-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 91.58 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.23
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylate (CID 163378415) is tert-butyl 4-[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C2CCN(c3nccc(COc4ccc(C(C)(C)c5cc(Cl)cc(C#N)c5)cc4)n3)CC2)CC1.

What is the InChIKey of tert-butyl 4-[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylate?

The InChIKey is ZLCHZTINFCGLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44ClN5O3/c1-35(2,3)45-34(43)42-18-13-27(14-19-42)26-11-16-41(17-12-26)33-39-15-10-31(40-33)24-44-32-8-6-28(7-9-32)36(4,5)29-20-25(23-38)21-30(37)22-29/h6-10,15,20-22,26-27H,11-14,16-19,24H2,1-5H3.

What are the key properties of tert-butyl 4-[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylate?

tert-butyl 4-[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylate has a molecular weight of 630.23 g/mol, XLogP of 7.77, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 163378415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).