4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1-(thiophen-3-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid)

C21H27F6N5O4S — CID 154891169

IUPAC4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1-(thiophen-3-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(CN2CCC(n3cc(CN4CCCC4)nn3)CC2)cs1
InChIInChI=1S/C17H25N5S.2C2HF3O2/c1-2-7-20(6-1)12-16-13-22(19-18-16)17-3-8-21(9-4-17)11-15-5-10-23-14-15;2*3-2(4,5)1(6)7/h5,10,13-14,17H,1-4,6-9,11-12H2;2*(H,6,7)
InChIKeyOQDGDNALWZPBMQ-UHFFFAOYSA-N
MW559.53 g/mol
LogP4.04
Rot. Bonds5

About 4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1-(thiophen-3-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid)

4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1-(thiophen-3-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154891169) has the molecular formula C21H27F6N5O4S and a molecular weight of 559.53 g/mol. Its IUPAC name is 4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1-(thiophen-3-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1-(thiophen-3-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154891169
Molecular FormulaC21H27F6N5O4S
Molecular Weight559.53 g/mol
Exact Mass559.17
IUPAC Name4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1-(thiophen-3-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(CN2CCC(n3cc(CN4CCCC4)nn3)CC2)cs1
InChIInChI=1S/C17H25N5S.2C2HF3O2/c1-2-7-20(6-1)12-16-13-22(19-18-16)17-3-8-21(9-4-17)11-15-5-10-23-14-15;2*3-2(4,5)1(6)7/h5,10,13-14,17H,1-4,6-9,11-12H2;2*(H,6,7)
InChIKeyOQDGDNALWZPBMQ-UHFFFAOYSA-N
XLogP4.04
TPSA111.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.53
LogP ≤ 54.04
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-(thiophen-3-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1-(thiophen-3-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid) (CID 154891169) is 4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1-(thiophen-3-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1-(thiophen-3-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1-(thiophen-3-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(CN2CCC(n3cc(CN4CCCC4)nn3)CC2)cs1.
What is the InChIKey of 4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1-(thiophen-3-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OQDGDNALWZPBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5S.2C2HF3O2/c1-2-7-20(6-1)12-16-13-22(19-18-16)17-3-8-21(9-4-17)11-15-5-10-23-14-15;2*3-2(4,5)1(6)7/h5,10,13-14,17H,1-4,6-9,11-12H2;2*(H,6,7).
What are the key properties of 4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1-(thiophen-3-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid)?
4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1-(thiophen-3-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 559.53 g/mol, XLogP of 4.04, 5 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-(thiophen-3-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154891169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).