tert-butyl N-[[1-[2-chloro-4-[4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzoyl]azetidin-3-yl]methyl]carbamate

C35H44ClF3N4O5 — CID 155072670

About tert-butyl N-[[1-[2-chloro-4-[4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzoyl]azetidin-3-yl]methyl]carbamate

tert-butyl N-[[1-[2-chloro-4-[4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzoyl]azetidin-3-yl]methyl]carbamate (PubChem CID 155072670) has the molecular formula C35H44ClF3N4O5 and a molecular weight of 693.21 g/mol. Its IUPAC name is tert-butyl N-[[1-[2-chloro-4-[4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzoyl]azetidin-3-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[1-[2-chloro-4-[4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzoyl]azetidin-3-yl]methyl]carbamate
• PubChem CID: 155072670
• Molecular Formula: C35H44ClF3N4O5
• Molecular Weight: 693.21 g/mol
• Exact Mass: 692.30
• IUPAC Name: tert-butyl N-[[1-[2-chloro-4-[4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzoyl]azetidin-3-yl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCC1CN(C(=O)c2ccc(N3CCC(C4CCN(C(=O)C(O)(c5ccccc5)C(F)(F)F)CC4)CC3)cc2Cl)C1
• InChI: InChI=1S/C35H44ClF3N4O5/c1-33(2,3)48-32(46)40-20-23-21-43(22-23)30(44)28-10-9-27(19-29(28)36)41-15-11-24(12-16-41)25-13-17-42(18-14-25)31(45)34(47,35(37,38)39)26-7-5-4-6-8-26/h4-10,19,23-25,47H,11-18,20-22H2,1-3H3,(H,40,46)
• InChIKey: UPWSPHAMCYGPIS-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 102.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.21
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[2-chloro-4-[4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzoyl]azetidin-3-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[1-[2-chloro-4-[4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzoyl]azetidin-3-yl]methyl]carbamate (CID 155072670) is tert-butyl N-[[1-[2-chloro-4-[4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzoyl]azetidin-3-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[1-[2-chloro-4-[4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzoyl]azetidin-3-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[1-[2-chloro-4-[4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzoyl]azetidin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CN(C(=O)c2ccc(N3CCC(C4CCN(C(=O)C(O)(c5ccccc5)C(F)(F)F)CC4)CC3)cc2Cl)C1.

What is the InChIKey of tert-butyl N-[[1-[2-chloro-4-[4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzoyl]azetidin-3-yl]methyl]carbamate?

The InChIKey is UPWSPHAMCYGPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44ClF3N4O5/c1-33(2,3)48-32(46)40-20-23-21-43(22-23)30(44)28-10-9-27(19-29(28)36)41-15-11-24(12-16-41)25-13-17-42(18-14-25)31(45)34(47,35(37,38)39)26-7-5-4-6-8-26/h4-10,19,23-25,47H,11-18,20-22H2,1-3H3,(H,40,46).

What are the key properties of tert-butyl N-[[1-[2-chloro-4-[4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzoyl]azetidin-3-yl]methyl]carbamate?

tert-butyl N-[[1-[2-chloro-4-[4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzoyl]azetidin-3-yl]methyl]carbamate has a molecular weight of 693.21 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[1-[2-chloro-4-[4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzoyl]azetidin-3-yl]methyl]carbamate is sourced from PubChem (CID 155072670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).