tert-butyl N-[2-[4-[5-[(2-ethoxyphenyl)methylcarbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]ethyl]-N-methylcarbamate

C27H38F3N5O4 — CID 59843228

IUPACtert-butyl N-[2-[4-[5-[(2-ethoxyphenyl)methylcarbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]ethyl]-N-methylcarbamate
SMILESCCOc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1C1CCN(CCN(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H38F3N5O4/c1-6-38-22-10-8-7-9-19(22)18-31-24(36)21-17-23(27(28,29)30)32-35(21)20-11-13-34(14-12-20)16-15-33(5)25(37)39-26(2,3)4/h7-10,17,20H,6,11-16,18H2,1-5H3,(H,31,36)
InChIKeyXJIUCQGKYXBZQJ-UHFFFAOYSA-N
MW553.63 g/mol
LogP4.73
Rot. Bonds9

About tert-butyl N-[2-[4-[5-[(2-ethoxyphenyl)methylcarbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]ethyl]-N-methylcarbamate

tert-butyl N-[2-[4-[5-[(2-ethoxyphenyl)methylcarbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]ethyl]-N-methylcarbamate (PubChem CID 59843228) has the molecular formula C27H38F3N5O4 and a molecular weight of 553.63 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[5-[(2-ethoxyphenyl)methylcarbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[5-[(2-ethoxyphenyl)methylcarbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]ethyl]-N-methylcarbamate
PubChem CID59843228
Molecular FormulaC27H38F3N5O4
Molecular Weight553.63 g/mol
Exact Mass553.29
IUPAC Nametert-butyl N-[2-[4-[5-[(2-ethoxyphenyl)methylcarbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]ethyl]-N-methylcarbamate
SMILESCCOc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1C1CCN(CCN(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H38F3N5O4/c1-6-38-22-10-8-7-9-19(22)18-31-24(36)21-17-23(27(28,29)30)32-35(21)20-11-13-34(14-12-20)16-15-33(5)25(37)39-26(2,3)4/h7-10,17,20H,6,11-16,18H2,1-5H3,(H,31,36)
InChIKeyXJIUCQGKYXBZQJ-UHFFFAOYSA-N
XLogP4.73
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.63
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[5-[(2-ethoxyphenyl)methylcarbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[4-[5-[(2-ethoxyphenyl)methylcarbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]ethyl]-N-methylcarbamate (CID 59843228) is tert-butyl N-[2-[4-[5-[(2-ethoxyphenyl)methylcarbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[5-[(2-ethoxyphenyl)methylcarbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[4-[5-[(2-ethoxyphenyl)methylcarbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]ethyl]-N-methylcarbamate is CCOc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1C1CCN(CCN(C)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[2-[4-[5-[(2-ethoxyphenyl)methylcarbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]ethyl]-N-methylcarbamate?
The InChIKey is XJIUCQGKYXBZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F3N5O4/c1-6-38-22-10-8-7-9-19(22)18-31-24(36)21-17-23(27(28,29)30)32-35(21)20-11-13-34(14-12-20)16-15-33(5)25(37)39-26(2,3)4/h7-10,17,20H,6,11-16,18H2,1-5H3,(H,31,36).
What are the key properties of tert-butyl N-[2-[4-[5-[(2-ethoxyphenyl)methylcarbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[4-[5-[(2-ethoxyphenyl)methylcarbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]ethyl]-N-methylcarbamate has a molecular weight of 553.63 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[5-[(2-ethoxyphenyl)methylcarbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]ethyl]-N-methylcarbamate is sourced from PubChem (CID 59843228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).