2-hydroxypropyl N-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamate

C16H22F3N5O4 — CID 146218726

IUPAC2-hydroxypropyl N-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamate
SMILESCC(O)COC(=O)NCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C16H22F3N5O4/c1-11(25)10-28-15(27)20-3-2-13(26)23-4-6-24(7-5-23)14-21-8-12(9-22-14)16(17,18)19/h8-9,11,25H,2-7,10H2,1H3,(H,20,27)
InChIKeyCYRWTQOBSALSNC-UHFFFAOYSA-N
MW405.38 g/mol
LogP0.64
Rot. Bonds6

About 2-hydroxypropyl N-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamate

2-hydroxypropyl N-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamate (PubChem CID 146218726) has the molecular formula C16H22F3N5O4 and a molecular weight of 405.38 g/mol. Its IUPAC name is 2-hydroxypropyl N-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamate.

Molecular Properties

Compound Name2-hydroxypropyl N-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamate
PubChem CID146218726
Molecular FormulaC16H22F3N5O4
Molecular Weight405.38 g/mol
Exact Mass405.16
IUPAC Name2-hydroxypropyl N-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamate
SMILESCC(O)COC(=O)NCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C16H22F3N5O4/c1-11(25)10-28-15(27)20-3-2-13(26)23-4-6-24(7-5-23)14-21-8-12(9-22-14)16(17,18)19/h8-9,11,25H,2-7,10H2,1H3,(H,20,27)
InChIKeyCYRWTQOBSALSNC-UHFFFAOYSA-N
XLogP0.64
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-2-yl]carbamic acid
CID 67530106
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-2-yl]carbamate
CID 91573580
3-[(2S)-2-hydroxypropoxy]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
CID 146218314
3-(2-Hydroxypropoxy)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
CID 146218316
3-(1-Hydroxypropan-2-yloxy)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
CID 146218363
[(2S)-2-hydroxypropyl]-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamic acid
CID 146218725
2-Hydroxypropyl-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamic acid
CID 146218727
3-[(2S)-2-hydroxybutoxy]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
CID 146218793
3-(2-Hydroxybutoxy)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
CID 146218794
3-[[(2S)-2-hydroxypropyl]amino]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
CID 146218844
3-(2-Hydroxypropylamino)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
CID 146218846
tert-butyl N-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]carbamate
CID 146218890

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropyl N-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamate?
The IUPAC name of 2-hydroxypropyl N-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamate (CID 146218726) is 2-hydroxypropyl N-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamate.
What is the SMILES notation for 2-hydroxypropyl N-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamate?
The canonical SMILES for 2-hydroxypropyl N-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamate is CC(O)COC(=O)NCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 2-hydroxypropyl N-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamate?
The InChIKey is CYRWTQOBSALSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N5O4/c1-11(25)10-28-15(27)20-3-2-13(26)23-4-6-24(7-5-23)14-21-8-12(9-22-14)16(17,18)19/h8-9,11,25H,2-7,10H2,1H3,(H,20,27).
What are the key properties of 2-hydroxypropyl N-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamate?
2-hydroxypropyl N-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamate has a molecular weight of 405.38 g/mol, XLogP of 0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropyl N-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamate is sourced from PubChem (CID 146218726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).