4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1-(thian-4-yl)piperidine;bis(2,2,2-trifluoroacetic acid)

C21H31F6N5O4S — CID 154891868

IUPAC4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1-(thian-4-yl)piperidine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1c(CN2CCCC2)nnn1C1CCN(C2CCSCC2)CC1
InChIInChI=1S/C17H29N5S.2C2HF3O2/c1-2-8-20(7-1)13-15-14-22(19-18-15)17-3-9-21(10-4-17)16-5-11-23-12-6-16;2*3-2(4,5)1(6)7/h14,16-17H,1-13H2;2*(H,6,7)
InChIKeyYVIJNVQJZOZHCR-UHFFFAOYSA-N
MW563.57 g/mol
LogP3.67
Rot. Bonds4

About 4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1-(thian-4-yl)piperidine;bis(2,2,2-trifluoroacetic acid)

4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1-(thian-4-yl)piperidine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154891868) has the molecular formula C21H31F6N5O4S and a molecular weight of 563.57 g/mol. Its IUPAC name is 4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1-(thian-4-yl)piperidine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1-(thian-4-yl)piperidine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154891868
Molecular FormulaC21H31F6N5O4S
Molecular Weight563.57 g/mol
Exact Mass563.20
IUPAC Name4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1-(thian-4-yl)piperidine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1c(CN2CCCC2)nnn1C1CCN(C2CCSCC2)CC1
InChIInChI=1S/C17H29N5S.2C2HF3O2/c1-2-8-20(7-1)13-15-14-22(19-18-15)17-3-9-21(10-4-17)16-5-11-23-12-6-16;2*3-2(4,5)1(6)7/h14,16-17H,1-13H2;2*(H,6,7)
InChIKeyYVIJNVQJZOZHCR-UHFFFAOYSA-N
XLogP3.67
TPSA111.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.57
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1-(thian-4-yl)piperidine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1-(thian-4-yl)piperidine;bis(2,2,2-trifluoroacetic acid) (CID 154891868) is 4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1-(thian-4-yl)piperidine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1-(thian-4-yl)piperidine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1-(thian-4-yl)piperidine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1c(CN2CCCC2)nnn1C1CCN(C2CCSCC2)CC1.
What is the InChIKey of 4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1-(thian-4-yl)piperidine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is YVIJNVQJZOZHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5S.2C2HF3O2/c1-2-8-20(7-1)13-15-14-22(19-18-15)17-3-9-21(10-4-17)16-5-11-23-12-6-16;2*3-2(4,5)1(6)7/h14,16-17H,1-13H2;2*(H,6,7).
What are the key properties of 4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1-(thian-4-yl)piperidine;bis(2,2,2-trifluoroacetic acid)?
4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1-(thian-4-yl)piperidine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 563.57 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1-(thian-4-yl)piperidine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154891868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).