(2-amino-2-oxoethyl) N-[2-[4-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]ethyl]carbamate

C21H24F3N5O4 — CID 123162350

IUPAC(2-amino-2-oxoethyl) N-[2-[4-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]ethyl]carbamate
SMILESNC(=O)COC(=O)NCCN1CCN(c2ccc(-c3ccc(OC(F)(F)F)cc3)cn2)CC1
InChIInChI=1S/C21H24F3N5O4/c22-21(23,24)33-17-4-1-15(2-5-17)16-3-6-19(27-13-16)29-11-9-28(10-12-29)8-7-26-20(31)32-14-18(25)30/h1-6,13H,7-12,14H2,(H2,25,30)(H,26,31)
InChIKeyMUYUTNIJLRFILX-UHFFFAOYSA-N
MW467.45 g/mol
LogP1.98
Rot. Bonds8

About (2-amino-2-oxoethyl) N-[2-[4-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]ethyl]carbamate

(2-amino-2-oxoethyl) N-[2-[4-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]ethyl]carbamate (PubChem CID 123162350) has the molecular formula C21H24F3N5O4 and a molecular weight of 467.45 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) N-[2-[4-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]ethyl]carbamate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) N-[2-[4-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]ethyl]carbamate
PubChem CID123162350
Molecular FormulaC21H24F3N5O4
Molecular Weight467.45 g/mol
Exact Mass467.18
IUPAC Name(2-amino-2-oxoethyl) N-[2-[4-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]ethyl]carbamate
SMILESNC(=O)COC(=O)NCCN1CCN(c2ccc(-c3ccc(OC(F)(F)F)cc3)cn2)CC1
InChIInChI=1S/C21H24F3N5O4/c22-21(23,24)33-17-4-1-15(2-5-17)16-3-6-19(27-13-16)29-11-9-28(10-12-29)8-7-26-20(31)32-14-18(25)30/h1-6,13H,7-12,14H2,(H2,25,30)(H,26,31)
InChIKeyMUYUTNIJLRFILX-UHFFFAOYSA-N
XLogP1.98
TPSA110.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.45
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) N-[2-[4-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]ethyl]carbamate?
The IUPAC name of (2-amino-2-oxoethyl) N-[2-[4-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]ethyl]carbamate (CID 123162350) is (2-amino-2-oxoethyl) N-[2-[4-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]ethyl]carbamate.
What is the SMILES notation for (2-amino-2-oxoethyl) N-[2-[4-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]ethyl]carbamate?
The canonical SMILES for (2-amino-2-oxoethyl) N-[2-[4-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]ethyl]carbamate is NC(=O)COC(=O)NCCN1CCN(c2ccc(-c3ccc(OC(F)(F)F)cc3)cn2)CC1.
What is the InChIKey of (2-amino-2-oxoethyl) N-[2-[4-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]ethyl]carbamate?
The InChIKey is MUYUTNIJLRFILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O4/c22-21(23,24)33-17-4-1-15(2-5-17)16-3-6-19(27-13-16)29-11-9-28(10-12-29)8-7-26-20(31)32-14-18(25)30/h1-6,13H,7-12,14H2,(H2,25,30)(H,26,31).
What are the key properties of (2-amino-2-oxoethyl) N-[2-[4-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]ethyl]carbamate?
(2-amino-2-oxoethyl) N-[2-[4-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]ethyl]carbamate has a molecular weight of 467.45 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) N-[2-[4-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]ethyl]carbamate is sourced from PubChem (CID 123162350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).