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

C37H42F3N5O6 — CID 139549094

IUPACtert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-(methylcarbamoyl)-4-oxo-1-[3-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate
SMILESCNC(=O)[C@@H]1[C@@H](Cc2ccnc(N(Cc3ccc(OC)cc3)C(=O)OC(C)(C)C)c2)C(=O)N1C(=O)N1CCCC(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C37H42F3N5O6/c1-36(2,3)51-35(49)44(21-23-8-14-28(50-5)15-9-23)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)25-10-12-27(13-11-25)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
InChIKeyRTJRVATZSXOPIY-ZZIWSCQDSA-N
MW709.77 g/mol
LogP6.17
Rot. Bonds8

About tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-(methylcarbamoyl)-4-oxo-1-[3-[4-(trifluoromethyl)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-(trifluoromethyl)phenyl]piperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate (PubChem CID 139549094) has the molecular formula C37H42F3N5O6 and a molecular weight of 709.77 g/mol. Its IUPAC name is tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-(methylcarbamoyl)-4-oxo-1-[3-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-(methylcarbamoyl)-4-oxo-1-[3-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate
PubChem CID139549094
Molecular FormulaC37H42F3N5O6
Molecular Weight709.77 g/mol
Exact Mass709.31
IUPAC Nametert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-(methylcarbamoyl)-4-oxo-1-[3-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate
SMILESCNC(=O)[C@@H]1[C@@H](Cc2ccnc(N(Cc3ccc(OC)cc3)C(=O)OC(C)(C)C)c2)C(=O)N1C(=O)N1CCCC(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C37H42F3N5O6/c1-36(2,3)51-35(49)44(21-23-8-14-28(50-5)15-9-23)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)25-10-12-27(13-11-25)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
InChIKeyRTJRVATZSXOPIY-ZZIWSCQDSA-N
XLogP6.17
TPSA121.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.77
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(trifluoromethyl)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-(trifluoromethyl)phenyl]piperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate (CID 139549094) is tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-(methylcarbamoyl)-4-oxo-1-[3-[4-(trifluoromethyl)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-(trifluoromethyl)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-(trifluoromethyl)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(C(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-(trifluoromethyl)phenyl]piperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate?
The InChIKey is RTJRVATZSXOPIY-ZZIWSCQDSA-N. The full InChI is InChI=1S/C37H42F3N5O6/c1-36(2,3)51-35(49)44(21-23-8-14-28(50-5)15-9-23)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)25-10-12-27(13-11-25)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-(trifluoromethyl)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-(trifluoromethyl)phenyl]piperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate has a molecular weight of 709.77 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-(trifluoromethyl)phenyl]piperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 139549094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).