tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-(methylcarbamoyl)-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate

C37H42F3N5O7 — CID 155788311

About tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-(methylcarbamoyl)-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate

tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-(methylcarbamoyl)-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate (PubChem CID 155788311) has the molecular formula C37H42F3N5O7 and a molecular weight of 725.76 g/mol. Its IUPAC name is tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-(methylcarbamoyl)-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-(methylcarbamoyl)-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate
• PubChem CID: 155788311
• Molecular Formula: C37H42F3N5O7
• Molecular Weight: 725.76 g/mol
• Exact Mass: 725.30
• IUPAC Name: tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-(methylcarbamoyl)-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate
• SMILES: CNC(=O)[C@@H]1[C@@H](Cc2ccnc(N(Cc3ccc(OC)cc3)C(=O)OC(C)(C)C)c2)C(=O)N1C(=O)N1CCCC(c2ccc(OC(F)(F)F)cc2)C1
• InChI: InChI=1S/C37H42F3N5O7/c1-36(2,3)52-35(49)44(21-23-8-12-27(50-5)13-9-23)30-20-24(16-17-42-30)19-29-31(32(46)41-4)45(33(29)47)34(48)43-18-6-7-26(22-43)25-10-14-28(15-11-25)51-37(38,39)40/h8-17,20,26,29,31H,6-7,18-19,21-22H2,1-5H3,(H,41,46)/t26?,29-,31+/m1/s1
• InChIKey: MRLRNACFIPKPID-ZZIWSCQDSA-N
• XLogP: 6.05
• TPSA: 130.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.76
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-(methylcarbamoyl)-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-(methylcarbamoyl)-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate (CID 155788311) is tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-(methylcarbamoyl)-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-(methylcarbamoyl)-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-(methylcarbamoyl)-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate is CNC(=O)[C@@H]1[C@@H](Cc2ccnc(N(Cc3ccc(OC)cc3)C(=O)OC(C)(C)C)c2)C(=O)N1C(=O)N1CCCC(c2ccc(OC(F)(F)F)cc2)C1.

What is the InChIKey of tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-(methylcarbamoyl)-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate?

The InChIKey is MRLRNACFIPKPID-ZZIWSCQDSA-N. The full InChI is InChI=1S/C37H42F3N5O7/c1-36(2,3)52-35(49)44(21-23-8-12-27(50-5)13-9-23)30-20-24(16-17-42-30)19-29-31(32(46)41-4)45(33(29)47)34(48)43-18-6-7-26(22-43)25-10-14-28(15-11-25)51-37(38,39)40/h8-17,20,26,29,31H,6-7,18-19,21-22H2,1-5H3,(H,41,46)/t26?,29-,31+/m1/s1.

What are the key properties of tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-(methylcarbamoyl)-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate?

tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-(methylcarbamoyl)-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate has a molecular weight of 725.76 g/mol, XLogP of 6.05, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-(methylcarbamoyl)-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 155788311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).