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

C16H22F3N5O4 — CID 146218727

IUPAC2-hydroxypropyl-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamic acid
SMILESCC(O)CN(CCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)C(=O)O
InChIInChI=1S/C16H22F3N5O4/c1-11(25)10-24(15(27)28)3-2-13(26)22-4-6-23(7-5-22)14-20-8-12(9-21-14)16(17,18)19/h8-9,11,25H,2-7,10H2,1H3,(H,27,28)
InChIKeyAZXGVXJFNRSMMX-UHFFFAOYSA-N
MW405.38 g/mol
LogP0.89
Rot. Bonds6

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

2-hydroxypropyl-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamic acid (PubChem CID 146218727) has the molecular formula C16H22F3N5O4 and a molecular weight of 405.38 g/mol. Its IUPAC name is 2-hydroxypropyl-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamic acid.

Molecular Properties

Compound Name2-hydroxypropyl-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamic acid
PubChem CID146218727
Molecular FormulaC16H22F3N5O4
Molecular Weight405.38 g/mol
Exact Mass405.16
IUPAC Name2-hydroxypropyl-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamic acid
SMILESCC(O)CN(CCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)C(=O)O
InChIInChI=1S/C16H22F3N5O4/c1-11(25)10-24(15(27)28)3-2-13(26)22-4-6-23(7-5-22)14-20-8-12(9-21-14)16(17,18)19/h8-9,11,25H,2-7,10H2,1H3,(H,27,28)
InChIKeyAZXGVXJFNRSMMX-UHFFFAOYSA-N
XLogP0.89
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropyl-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamic acid?
The IUPAC name of 2-hydroxypropyl-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamic acid (CID 146218727) is 2-hydroxypropyl-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamic acid.
What is the SMILES notation for 2-hydroxypropyl-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamic acid?
The canonical SMILES for 2-hydroxypropyl-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamic acid is CC(O)CN(CCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)C(=O)O.
What is the InChIKey of 2-hydroxypropyl-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamic acid?
The InChIKey is AZXGVXJFNRSMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N5O4/c1-11(25)10-24(15(27)28)3-2-13(26)22-4-6-23(7-5-22)14-20-8-12(9-21-14)16(17,18)19/h8-9,11,25H,2-7,10H2,1H3,(H,27,28).
What are the key properties of 2-hydroxypropyl-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamic acid?
2-hydroxypropyl-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamic acid has a molecular weight of 405.38 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropyl-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamic acid is sourced from PubChem (CID 146218727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).