tert-butyl N-[2-oxo-2-[4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]piperidin-1-yl]ethyl]carbamate

C21H28F3N3O4 — CID 108916564

IUPACtert-butyl N-[2-oxo-2-[4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]piperidin-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCC(CNC(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H28F3N3O4/c1-20(2,3)31-19(30)26-13-17(28)27-10-8-14(9-11-27)12-25-18(29)15-4-6-16(7-5-15)21(22,23)24/h4-7,14H,8-13H2,1-3H3,(H,25,29)(H,26,30)
InChIKeyGWWOAXWNUFDZPK-UHFFFAOYSA-N
MW443.47 g/mol
LogP3.20
Rot. Bonds5

About tert-butyl N-[2-oxo-2-[4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]piperidin-1-yl]ethyl]carbamate

tert-butyl N-[2-oxo-2-[4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]piperidin-1-yl]ethyl]carbamate (PubChem CID 108916564) has the molecular formula C21H28F3N3O4 and a molecular weight of 443.47 g/mol. Its IUPAC name is tert-butyl N-[2-oxo-2-[4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]piperidin-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-oxo-2-[4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]piperidin-1-yl]ethyl]carbamate
PubChem CID108916564
Molecular FormulaC21H28F3N3O4
Molecular Weight443.47 g/mol
Exact Mass443.20
IUPAC Nametert-butyl N-[2-oxo-2-[4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]piperidin-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCC(CNC(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H28F3N3O4/c1-20(2,3)31-19(30)26-13-17(28)27-10-8-14(9-11-27)12-25-18(29)15-4-6-16(7-5-15)21(22,23)24/h4-7,14H,8-13H2,1-3H3,(H,25,29)(H,26,30)
InChIKeyGWWOAXWNUFDZPK-UHFFFAOYSA-N
XLogP3.20
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[4-[[(4-tert-butylbenzoyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916462
tert-butyl N-[2-oxo-2-[[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methylamino]ethyl]carbamate
CID 108916563
N-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-4-(trifluoromethyl)benzamide;hydrochloride
CID 119376008
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzamide
CID 108922184
N-[(1-methylpiperidin-4-yl)methyl]-4-(trifluoromethyl)benzamide
CID 16895340
tert-butyl N-[3-[4-[[[4-(dimethylamino)benzoyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919430
N-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide;hydrochloride
CID 119624595
tert-butyl N-[2-[4-[[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916398
tert-butyl N-[2-[4-[(cyclopropanecarbonylamino)methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916482
tert-butyl 4-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carboxylate
CID 2810466
tert-butyl N-[2-[4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916658
tert-butyl N-[2-[4-[[(2-cyclohexylacetyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916630

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-oxo-2-[4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]piperidin-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-oxo-2-[4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]piperidin-1-yl]ethyl]carbamate (CID 108916564) is tert-butyl N-[2-oxo-2-[4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]piperidin-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-oxo-2-[4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]piperidin-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-oxo-2-[4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]piperidin-1-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)N1CCC(CNC(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of tert-butyl N-[2-oxo-2-[4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]piperidin-1-yl]ethyl]carbamate?
The InChIKey is GWWOAXWNUFDZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N3O4/c1-20(2,3)31-19(30)26-13-17(28)27-10-8-14(9-11-27)12-25-18(29)15-4-6-16(7-5-15)21(22,23)24/h4-7,14H,8-13H2,1-3H3,(H,25,29)(H,26,30).
What are the key properties of tert-butyl N-[2-oxo-2-[4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]piperidin-1-yl]ethyl]carbamate?
tert-butyl N-[2-oxo-2-[4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]piperidin-1-yl]ethyl]carbamate has a molecular weight of 443.47 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-oxo-2-[4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]piperidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 108916564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).