tert-butyl N-[3-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propyl]carbamate

C20H28F3N3O4 — CID 37358995

IUPACtert-butyl N-[3-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C20H28F3N3O4/c1-19(2,3)30-18(28)24-9-8-17(27)26-12-10-25(11-13-26)14-15-4-6-16(7-5-15)29-20(21,22)23/h4-7H,8-14H2,1-3H3,(H,24,28)
InChIKeyCODHRVFFSLNZQR-UHFFFAOYSA-N
MW431.46 g/mol
LogP3.14
Rot. Bonds6

About tert-butyl N-[3-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propyl]carbamate

tert-butyl N-[3-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propyl]carbamate (PubChem CID 37358995) has the molecular formula C20H28F3N3O4 and a molecular weight of 431.46 g/mol. Its IUPAC name is tert-butyl N-[3-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propyl]carbamate
PubChem CID37358995
Molecular FormulaC20H28F3N3O4
Molecular Weight431.46 g/mol
Exact Mass431.20
IUPAC Nametert-butyl N-[3-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C20H28F3N3O4/c1-19(2,3)30-18(28)24-9-8-17(27)26-12-10-25(11-13-26)14-15-4-6-16(7-5-15)29-20(21,22)23/h4-7H,8-14H2,1-3H3,(H,24,28)
InChIKeyCODHRVFFSLNZQR-UHFFFAOYSA-N
XLogP3.14
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 86928582
tert-butyl N-[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]carbamate
CID 9474963
1-[3-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione
CID 47025565
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 26535145
tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 63787638
tert-butyl N-[3-[4-[3-(4-chlorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543250
N-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide
CID 55598461
ethyl N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]carbamate
CID 110287347
(E)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 31730051
2-(2-methoxyphenyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone
CID 60506594
tert-butyl N-[3-oxo-3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propyl]carbamate
CID 30086829
tert-butyl N-[3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl]carbamate
CID 51211032

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propyl]carbamate (CID 37358995) is tert-butyl N-[3-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of tert-butyl N-[3-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propyl]carbamate?
The InChIKey is CODHRVFFSLNZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N3O4/c1-19(2,3)30-18(28)24-9-8-17(27)26-12-10-25(11-13-26)14-15-4-6-16(7-5-15)29-20(21,22)23/h4-7H,8-14H2,1-3H3,(H,24,28).
What are the key properties of tert-butyl N-[3-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propyl]carbamate?
tert-butyl N-[3-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propyl]carbamate has a molecular weight of 431.46 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propyl]carbamate is sourced from PubChem (CID 37358995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).