[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamic acid

C12H15F3N4O2 — CID 67136537

IUPAC[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamic acid
SMILESO=C(O)NCC1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C12H15F3N4O2/c13-12(14,15)9-1-4-16-10(18-9)19-5-2-8(3-6-19)7-17-11(20)21/h1,4,8,17H,2-3,5-7H2,(H,20,21)
InChIKeyDMOHIBAWSUDFSY-UHFFFAOYSA-N
MW304.27 g/mol
LogP1.98
Rot. Bonds3

About [1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamic acid

[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamic acid (PubChem CID 67136537) has the molecular formula C12H15F3N4O2 and a molecular weight of 304.27 g/mol. Its IUPAC name is [1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamic acid.

Molecular Properties

Compound Name[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamic acid
PubChem CID67136537
Molecular FormulaC12H15F3N4O2
Molecular Weight304.27 g/mol
Exact Mass304.11
IUPAC Name[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamic acid
SMILESO=C(O)NCC1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C12H15F3N4O2/c13-12(14,15)9-1-4-16-10(18-9)19-5-2-8(3-6-19)7-17-11(20)21/h1,4,8,17H,2-3,5-7H2,(H,20,21)
InChIKeyDMOHIBAWSUDFSY-UHFFFAOYSA-N
XLogP1.98
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamic acid?
The IUPAC name of [1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamic acid (CID 67136537) is [1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamic acid.
What is the SMILES notation for [1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamic acid?
The canonical SMILES for [1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamic acid is O=C(O)NCC1CCN(c2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of [1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamic acid?
The InChIKey is DMOHIBAWSUDFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O2/c13-12(14,15)9-1-4-16-10(18-9)19-5-2-8(3-6-19)7-17-11(20)21/h1,4,8,17H,2-3,5-7H2,(H,20,21).
What are the key properties of [1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamic acid?
[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamic acid has a molecular weight of 304.27 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamic acid is sourced from PubChem (CID 67136537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).