1-[[1-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid)

C23H31F6N5O5S — CID 154890753

IUPAC1-[[1-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CCC(n3cc(CN4CCC(O)CC4)nn3)CC2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N5OS.2C2HF3O2/c1-15-2-3-19(26-15)14-23-8-4-17(5-9-23)24-13-16(20-21-24)12-22-10-6-18(25)7-11-22;2*3-2(4,5)1(6)7/h2-3,13,17-18,25H,4-12,14H2,1H3;2*(H,6,7)
InChIKeyMBYFWCGPHPRABR-UHFFFAOYSA-N
MW603.59 g/mol
LogP3.71
Rot. Bonds5

About 1-[[1-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid)

1-[[1-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154890753) has the molecular formula C23H31F6N5O5S and a molecular weight of 603.59 g/mol. Its IUPAC name is 1-[[1-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[[1-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid)
PubChem CID154890753
Molecular FormulaC23H31F6N5O5S
Molecular Weight603.59 g/mol
Exact Mass603.20
IUPAC Name1-[[1-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CCC(n3cc(CN4CCC(O)CC4)nn3)CC2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N5OS.2C2HF3O2/c1-15-2-3-19(26-15)14-23-8-4-17(5-9-23)24-13-16(20-21-24)12-22-10-6-18(25)7-11-22;2*3-2(4,5)1(6)7/h2-3,13,17-18,25H,4-12,14H2,1H3;2*(H,6,7)
InChIKeyMBYFWCGPHPRABR-UHFFFAOYSA-N
XLogP3.71
TPSA132.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.59
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[[1-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid) (CID 154890753) is 1-[[1-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[[1-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[[1-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2CCC(n3cc(CN4CCC(O)CC4)nn3)CC2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[[1-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MBYFWCGPHPRABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5OS.2C2HF3O2/c1-15-2-3-19(26-15)14-23-8-4-17(5-9-23)24-13-16(20-21-24)12-22-10-6-18(25)7-11-22;2*3-2(4,5)1(6)7/h2-3,13,17-18,25H,4-12,14H2,1H3;2*(H,6,7).
What are the key properties of 1-[[1-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid)?
1-[[1-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 603.59 g/mol, XLogP of 3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154890753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).