2-ethyl-5-[[4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]methyl]pyrimidine;2,2,2-trifluoroacetic acid

C20H23F3N6O2S — CID 154887902

IUPAC2-ethyl-5-[[4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]methyl]pyrimidine;2,2,2-trifluoroacetic acid
SMILESCCc1ncc(CN2CCC(n3cc(-c4ccsc4)nn3)CC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N6S.C2HF3O2/c1-2-18-19-9-14(10-20-18)11-23-6-3-16(4-7-23)24-12-17(21-22-24)15-5-8-25-13-15;3-2(4,5)1(6)7/h5,8-10,12-13,16H,2-4,6-7,11H2,1H3;(H,6,7)
InChIKeyQMKPCRPKXUXNBX-UHFFFAOYSA-N
MW468.51 g/mol
LogP3.83
Rot. Bonds5

About 2-ethyl-5-[[4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]methyl]pyrimidine;2,2,2-trifluoroacetic acid

2-ethyl-5-[[4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]methyl]pyrimidine;2,2,2-trifluoroacetic acid (PubChem CID 154887902) has the molecular formula C20H23F3N6O2S and a molecular weight of 468.51 g/mol. Its IUPAC name is 2-ethyl-5-[[4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]methyl]pyrimidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-ethyl-5-[[4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]methyl]pyrimidine;2,2,2-trifluoroacetic acid
PubChem CID154887902
Molecular FormulaC20H23F3N6O2S
Molecular Weight468.51 g/mol
Exact Mass468.16
IUPAC Name2-ethyl-5-[[4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]methyl]pyrimidine;2,2,2-trifluoroacetic acid
SMILESCCc1ncc(CN2CCC(n3cc(-c4ccsc4)nn3)CC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N6S.C2HF3O2/c1-2-18-19-9-14(10-20-18)11-23-6-3-16(4-7-23)24-12-17(21-22-24)15-5-8-25-13-15;3-2(4,5)1(6)7/h5,8-10,12-13,16H,2-4,6-7,11H2,1H3;(H,6,7)
InChIKeyQMKPCRPKXUXNBX-UHFFFAOYSA-N
XLogP3.83
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-(1H-pyrazol-1-yl)-6-{4-[4-(3-thienyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidine
CID 46985699
4-methyl-2-{2-[2-(3-methyl-2-thienyl)-1H-imidazol-1-yl]ethyl}-6-(trifluoromethyl)pyrimidine
CID 56867773
5-[1-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]triazol-4-yl]-2-thiophen-2-ylpyrimidine
CID 97133012
N-[[5-(thiophen-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 118743783
7-[(6-Methyl-2-pyridinyl)methyl]-4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 118744966
7-(Pyridin-2-ylmethyl)-4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 118745382
N-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 118746033
3-[(4-methylpiperazin-1-yl)methyl]-7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
CID 118747255
N-piperidin-3-yl-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-amine;2,2,2-trifluoroacetic acid
CID 161824159
(2S)-2-imidazol-1-yl-1-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]propan-1-one
CID 92551153
(2R)-2-imidazol-1-yl-1-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]propan-1-one
CID 92551154
(2S)-2-imidazol-1-yl-1-[(3S)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]propan-1-one
CID 92551155

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[[4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]methyl]pyrimidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-ethyl-5-[[4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]methyl]pyrimidine;2,2,2-trifluoroacetic acid (CID 154887902) is 2-ethyl-5-[[4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]methyl]pyrimidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-ethyl-5-[[4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]methyl]pyrimidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-ethyl-5-[[4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]methyl]pyrimidine;2,2,2-trifluoroacetic acid is CCc1ncc(CN2CCC(n3cc(-c4ccsc4)nn3)CC2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-ethyl-5-[[4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]methyl]pyrimidine;2,2,2-trifluoroacetic acid?
The InChIKey is QMKPCRPKXUXNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6S.C2HF3O2/c1-2-18-19-9-14(10-20-18)11-23-6-3-16(4-7-23)24-12-17(21-22-24)15-5-8-25-13-15;3-2(4,5)1(6)7/h5,8-10,12-13,16H,2-4,6-7,11H2,1H3;(H,6,7).
What are the key properties of 2-ethyl-5-[[4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]methyl]pyrimidine;2,2,2-trifluoroacetic acid?
2-ethyl-5-[[4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]methyl]pyrimidine;2,2,2-trifluoroacetic acid has a molecular weight of 468.51 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[[4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]methyl]pyrimidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154887902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).