3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propylcarbamic acid

C14H19F3N4O2 — CID 67377899

IUPAC3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propylcarbamic acid
SMILESO=C(O)NCCCC1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C14H19F3N4O2/c15-14(16,17)11-3-7-18-12(20-11)21-8-4-10(5-9-21)2-1-6-19-13(22)23/h3,7,10,19H,1-2,4-6,8-9H2,(H,22,23)
InChIKeyHSLVQRMESZUVLY-UHFFFAOYSA-N
MW332.33 g/mol
LogP2.76
Rot. Bonds5

About 3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propylcarbamic acid

3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propylcarbamic acid (PubChem CID 67377899) has the molecular formula C14H19F3N4O2 and a molecular weight of 332.33 g/mol. Its IUPAC name is 3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propylcarbamic acid.

Molecular Properties

Compound Name3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propylcarbamic acid
PubChem CID67377899
Molecular FormulaC14H19F3N4O2
Molecular Weight332.33 g/mol
Exact Mass332.15
IUPAC Name3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propylcarbamic acid
SMILESO=C(O)NCCCC1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C14H19F3N4O2/c15-14(16,17)11-3-7-18-12(20-11)21-8-4-10(5-9-21)2-1-6-19-13(22)23/h3,7,10,19H,1-2,4-6,8-9H2,(H,22,23)
InChIKeyHSLVQRMESZUVLY-UHFFFAOYSA-N
XLogP2.76
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propylcarbamic acid?
The IUPAC name of 3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propylcarbamic acid (CID 67377899) is 3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propylcarbamic acid.
What is the SMILES notation for 3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propylcarbamic acid?
The canonical SMILES for 3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propylcarbamic acid is O=C(O)NCCCC1CCN(c2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of 3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propylcarbamic acid?
The InChIKey is HSLVQRMESZUVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O2/c15-14(16,17)11-3-7-18-12(20-11)21-8-4-10(5-9-21)2-1-6-19-13(22)23/h3,7,10,19H,1-2,4-6,8-9H2,(H,22,23).
What are the key properties of 3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propylcarbamic acid?
3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propylcarbamic acid has a molecular weight of 332.33 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propylcarbamic acid is sourced from PubChem (CID 67377899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).