[1-[1-[(4-cyclopentyloxyphenyl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)

C24H31F6N5O5 — CID 154888429

IUPAC[1-[1-[(4-cyclopentyloxyphenyl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
SMILESNCc1cn(C2CCN(Cc3ccc(OC4CCCC4)cc3)CC2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29N5O.2C2HF3O2/c21-13-17-15-25(23-22-17)18-9-11-24(12-10-18)14-16-5-7-20(8-6-16)26-19-3-1-2-4-19;2*3-2(4,5)1(6)7/h5-8,15,18-19H,1-4,9-14,21H2;2*(H,6,7)
InChIKeySMGYQUWTLXZQLS-UHFFFAOYSA-N
MW583.53 g/mol
LogP4.16
Rot. Bonds6

About [1-[1-[(4-cyclopentyloxyphenyl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)

[1-[1-[(4-cyclopentyloxyphenyl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154888429) has the molecular formula C24H31F6N5O5 and a molecular weight of 583.53 g/mol. Its IUPAC name is [1-[1-[(4-cyclopentyloxyphenyl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[1-[1-[(4-cyclopentyloxyphenyl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154888429
Molecular FormulaC24H31F6N5O5
Molecular Weight583.53 g/mol
Exact Mass583.22
IUPAC Name[1-[1-[(4-cyclopentyloxyphenyl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
SMILESNCc1cn(C2CCN(Cc3ccc(OC4CCCC4)cc3)CC2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29N5O.2C2HF3O2/c21-13-17-15-25(23-22-17)18-9-11-24(12-10-18)14-16-5-7-20(8-6-16)26-19-3-1-2-4-19;2*3-2(4,5)1(6)7/h5-8,15,18-19H,1-4,9-14,21H2;2*(H,6,7)
InChIKeySMGYQUWTLXZQLS-UHFFFAOYSA-N
XLogP4.16
TPSA143.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.53
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[1-[(4-cyclopentyloxyphenyl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of [1-[1-[(4-cyclopentyloxyphenyl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid) (CID 154888429) is [1-[1-[(4-cyclopentyloxyphenyl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [1-[1-[(4-cyclopentyloxyphenyl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [1-[1-[(4-cyclopentyloxyphenyl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid) is NCc1cn(C2CCN(Cc3ccc(OC4CCCC4)cc3)CC2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of [1-[1-[(4-cyclopentyloxyphenyl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SMGYQUWTLXZQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O.2C2HF3O2/c21-13-17-15-25(23-22-17)18-9-11-24(12-10-18)14-16-5-7-20(8-6-16)26-19-3-1-2-4-19;2*3-2(4,5)1(6)7/h5-8,15,18-19H,1-4,9-14,21H2;2*(H,6,7).
What are the key properties of [1-[1-[(4-cyclopentyloxyphenyl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?
[1-[1-[(4-cyclopentyloxyphenyl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 583.53 g/mol, XLogP of 4.16, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[(4-cyclopentyloxyphenyl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154888429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).