2-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid

C18H19F3N6O2S — CID 154888597

IUPAC2-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCC(Cn3cc(-c4ccsc4)nn3)CC2)nc1
InChIInChI=1S/C16H18N6S.C2HF3O2/c1-5-17-16(18-6-1)21-7-2-13(3-8-21)10-22-11-15(19-20-22)14-4-9-23-12-14;3-2(4,5)1(6)7/h1,4-6,9,11-13H,2-3,7-8,10H2;(H,6,7)
InChIKeyAILSQYHBKBTIBW-UHFFFAOYSA-N
MW440.45 g/mol
LogP3.35
Rot. Bonds4

About 2-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid

2-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid (PubChem CID 154888597) has the molecular formula C18H19F3N6O2S and a molecular weight of 440.45 g/mol. Its IUPAC name is 2-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid
PubChem CID154888597
Molecular FormulaC18H19F3N6O2S
Molecular Weight440.45 g/mol
Exact Mass440.12
IUPAC Name2-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCC(Cn3cc(-c4ccsc4)nn3)CC2)nc1
InChIInChI=1S/C16H18N6S.C2HF3O2/c1-5-17-16(18-6-1)21-7-2-13(3-8-21)10-22-11-15(19-20-22)14-4-9-23-12-14;3-2(4,5)1(6)7/h1,4-6,9,11-13H,2-3,7-8,10H2;(H,6,7)
InChIKeyAILSQYHBKBTIBW-UHFFFAOYSA-N
XLogP3.35
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid (CID 154888597) is 2-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnc(N2CCC(Cn3cc(-c4ccsc4)nn3)CC2)nc1.
What is the InChIKey of 2-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid?
The InChIKey is AILSQYHBKBTIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6S.C2HF3O2/c1-5-17-16(18-6-1)21-7-2-13(3-8-21)10-22-11-15(19-20-22)14-4-9-23-12-14;3-2(4,5)1(6)7/h1,4-6,9,11-13H,2-3,7-8,10H2;(H,6,7).
What are the key properties of 2-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid?
2-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid has a molecular weight of 440.45 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154888597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).