2-ethyl-5-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1,3,4-thiadiazole

C14H16F3N5S — CID 163343747

IUPAC2-ethyl-5-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1,3,4-thiadiazole
SMILESCCc1nnc(C2CCN(c3nccc(C(F)(F)F)n3)CC2)s1
InChIInChI=1S/C14H16F3N5S/c1-2-11-20-21-12(23-11)9-4-7-22(8-5-9)13-18-6-3-10(19-13)14(15,16)17/h3,6,9H,2,4-5,7-8H2,1H3
InChIKeyNEKANCFEFPYHGL-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.29
Rot. Bonds3

About 2-ethyl-5-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1,3,4-thiadiazole

2-ethyl-5-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1,3,4-thiadiazole (PubChem CID 163343747) has the molecular formula C14H16F3N5S and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-ethyl-5-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-ethyl-5-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1,3,4-thiadiazole
PubChem CID163343747
Molecular FormulaC14H16F3N5S
Molecular Weight343.38 g/mol
Exact Mass343.11
IUPAC Name2-ethyl-5-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1,3,4-thiadiazole
SMILESCCc1nnc(C2CCN(c3nccc(C(F)(F)F)n3)CC2)s1
InChIInChI=1S/C14H16F3N5S/c1-2-11-20-21-12(23-11)9-4-7-22(8-5-9)13-18-6-3-10(19-13)14(15,16)17/h3,6,9H,2,4-5,7-8H2,1H3
InChIKeyNEKANCFEFPYHGL-UHFFFAOYSA-N
XLogP3.29
TPSA54.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-ethyl-5-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1,3,4-thiadiazole (CID 163343747) is 2-ethyl-5-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-ethyl-5-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-ethyl-5-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1,3,4-thiadiazole is CCc1nnc(C2CCN(c3nccc(C(F)(F)F)n3)CC2)s1.
What is the InChIKey of 2-ethyl-5-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1,3,4-thiadiazole?
The InChIKey is NEKANCFEFPYHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5S/c1-2-11-20-21-12(23-11)9-4-7-22(8-5-9)13-18-6-3-10(19-13)14(15,16)17/h3,6,9H,2,4-5,7-8H2,1H3.
What are the key properties of 2-ethyl-5-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1,3,4-thiadiazole?
2-ethyl-5-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1,3,4-thiadiazole has a molecular weight of 343.38 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 163343747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).