tert-butyl N-(3-phenylpropyl)-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate

C21H29F3N2O3 — CID 59397931

IUPACtert-butyl N-(3-phenylpropyl)-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCc1ccccc1)C1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C21H29F3N2O3/c1-20(2,3)29-19(28)26(13-7-10-16-8-5-4-6-9-16)17-11-14-25(15-12-17)18(27)21(22,23)24/h4-6,8-9,17H,7,10-15H2,1-3H3
InChIKeyOGNOETUCWBNYKK-UHFFFAOYSA-N
MW414.47 g/mol
LogP4.41
Rot. Bonds5

About tert-butyl N-(3-phenylpropyl)-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate

tert-butyl N-(3-phenylpropyl)-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate (PubChem CID 59397931) has the molecular formula C21H29F3N2O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is tert-butyl N-(3-phenylpropyl)-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-phenylpropyl)-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate
PubChem CID59397931
Molecular FormulaC21H29F3N2O3
Molecular Weight414.47 g/mol
Exact Mass414.21
IUPAC Nametert-butyl N-(3-phenylpropyl)-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCc1ccccc1)C1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C21H29F3N2O3/c1-20(2,3)29-19(28)26(13-7-10-16-8-5-4-6-9-16)17-11-14-25(15-12-17)18(27)21(22,23)24/h4-6,8-9,17H,7,10-15H2,1-3H3
InChIKeyOGNOETUCWBNYKK-UHFFFAOYSA-N
XLogP4.41
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-phenylpropyl)-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-(3-phenylpropyl)-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate (CID 59397931) is tert-butyl N-(3-phenylpropyl)-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-(3-phenylpropyl)-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-(3-phenylpropyl)-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate is CC(C)(C)OC(=O)N(CCCc1ccccc1)C1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of tert-butyl N-(3-phenylpropyl)-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate?
The InChIKey is OGNOETUCWBNYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N2O3/c1-20(2,3)29-19(28)26(13-7-10-16-8-5-4-6-9-16)17-11-14-25(15-12-17)18(27)21(22,23)24/h4-6,8-9,17H,7,10-15H2,1-3H3.
What are the key properties of tert-butyl N-(3-phenylpropyl)-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate?
tert-butyl N-(3-phenylpropyl)-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate has a molecular weight of 414.47 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-phenylpropyl)-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 59397931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).