1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]piperidine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

C20H27F6N5O6 — CID 154907978

IUPAC1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]piperidine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
SMILESNc1ncc(CN2CCC(N3CCCC(C(=O)O)C3)CC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N5O2.2C2HF3O2/c17-16-18-8-12(9-19-16)10-20-6-3-14(4-7-20)21-5-1-2-13(11-21)15(22)23;2*3-2(4,5)1(6)7/h8-9,13-14H,1-7,10-11H2,(H,22,23)(H2,17,18,19);2*(H,6,7)
InChIKeyBSXRMYSWLZQANP-UHFFFAOYSA-N
MW547.45 g/mol
LogP2.09
Rot. Bonds4

About 1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]piperidine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]piperidine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154907978) has the molecular formula C20H27F6N5O6 and a molecular weight of 547.45 g/mol. Its IUPAC name is 1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]piperidine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]piperidine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID154907978
Molecular FormulaC20H27F6N5O6
Molecular Weight547.45 g/mol
Exact Mass547.19
IUPAC Name1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]piperidine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
SMILESNc1ncc(CN2CCC(N3CCCC(C(=O)O)C3)CC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N5O2.2C2HF3O2/c17-16-18-8-12(9-19-16)10-20-6-3-14(4-7-20)21-5-1-2-13(11-21)15(22)23;2*3-2(4,5)1(6)7/h8-9,13-14H,1-7,10-11H2,(H,22,23)(H2,17,18,19);2*(H,6,7)
InChIKeyBSXRMYSWLZQANP-UHFFFAOYSA-N
XLogP2.09
TPSA170.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.45
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]piperidine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]piperidine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (CID 154907978) is 1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]piperidine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]piperidine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]piperidine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is Nc1ncc(CN2CCC(N3CCCC(C(=O)O)C3)CC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]piperidine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BSXRMYSWLZQANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2.2C2HF3O2/c17-16-18-8-12(9-19-16)10-20-6-3-14(4-7-20)21-5-1-2-13(11-21)15(22)23;2*3-2(4,5)1(6)7/h8-9,13-14H,1-7,10-11H2,(H,22,23)(H2,17,18,19);2*(H,6,7).
What are the key properties of 1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]piperidine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]piperidine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 547.45 g/mol, XLogP of 2.09, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]piperidine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154907978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).