2-[4-[4-(piperazin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)

C20H26F6N8O4 — CID 154885284

IUPAC2-[4-[4-(piperazin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCC(n3cc(CN4CCNCC4)nn3)CC2)nc1
InChIInChI=1S/C16H24N8.2C2HF3O2/c1-4-18-16(19-5-1)23-8-2-15(3-9-23)24-13-14(20-21-24)12-22-10-6-17-7-11-22;2*3-2(4,5)1(6)7/h1,4-5,13,15,17H,2-3,6-12H2;2*(H,6,7)
InChIKeyVUACIZKHCIJTQJ-UHFFFAOYSA-N
MW556.47 g/mol
LogP1.58
Rot. Bonds4

About 2-[4-[4-(piperazin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)

2-[4-[4-(piperazin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154885284) has the molecular formula C20H26F6N8O4 and a molecular weight of 556.47 g/mol. Its IUPAC name is 2-[4-[4-(piperazin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[4-[4-(piperazin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154885284
Molecular FormulaC20H26F6N8O4
Molecular Weight556.47 g/mol
Exact Mass556.20
IUPAC Name2-[4-[4-(piperazin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCC(n3cc(CN4CCNCC4)nn3)CC2)nc1
InChIInChI=1S/C16H24N8.2C2HF3O2/c1-4-18-16(19-5-1)23-8-2-15(3-9-23)24-13-14(20-21-24)12-22-10-6-17-7-11-22;2*3-2(4,5)1(6)7/h1,4-5,13,15,17H,2-3,6-12H2;2*(H,6,7)
InChIKeyVUACIZKHCIJTQJ-UHFFFAOYSA-N
XLogP1.58
TPSA149.60 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.47
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

3-chloro-6-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyridazine;bis(2,2,2-trifluoroacetic acid)
CID 154888534
4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1-(thian-4-yl)piperidine;bis(2,2,2-trifluoroacetic acid)
CID 154891868
1-(pyridin-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid)
CID 22648051
4-[[1-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)
CID 154885995
[1-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid
CID 154887494
2-(1-pyrimidin-2-ylpiperidin-4-yl)acetic acid;2,2,2-trifluoroacetic acid
CID 66879902
4-[4-(1,4-diazepan-1-ylmethyl)triazol-1-yl]-N-[(2R)-3-methylbutan-2-yl]piperidine-1-carboxamide
CID 30882220
4-[[1-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]methyl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)
CID 154891231
(2-methyloxolan-2-yl)-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 154890418
(3S)-1-[[1-[1-(2-methylquinolin-4-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
CID 154891063
[(1S,2R)-2-butylcyclopropyl]-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 171687025
[1-[1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154887753

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(piperazin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[4-[4-(piperazin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid) (CID 154885284) is 2-[4-[4-(piperazin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[4-[4-(piperazin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[4-[4-(piperazin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCC(n3cc(CN4CCNCC4)nn3)CC2)nc1.
What is the InChIKey of 2-[4-[4-(piperazin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VUACIZKHCIJTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N8.2C2HF3O2/c1-4-18-16(19-5-1)23-8-2-15(3-9-23)24-13-14(20-21-24)12-22-10-6-17-7-11-22;2*3-2(4,5)1(6)7/h1,4-5,13,15,17H,2-3,6-12H2;2*(H,6,7).
What are the key properties of 2-[4-[4-(piperazin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
2-[4-[4-(piperazin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 556.47 g/mol, XLogP of 1.58, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(piperazin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154885284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).