[1-[[1-[1-(3-methylphenyl)piperidin-4-yl]piperidin-3-yl]methyl]triazol-4-yl]methanol;bis(2,2,2-trifluoroacetic acid)

C25H33F6N5O5 — CID 154891493

IUPAC[1-[[1-[1-(3-methylphenyl)piperidin-4-yl]piperidin-3-yl]methyl]triazol-4-yl]methanol;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(N2CCC(N3CCCC(Cn4cc(CO)nn4)C3)CC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H31N5O.2C2HF3O2/c1-17-4-2-6-21(12-17)24-10-7-20(8-11-24)25-9-3-5-18(13-25)14-26-15-19(16-27)22-23-26;2*3-2(4,5)1(6)7/h2,4,6,12,15,18,20,27H,3,5,7-11,13-14,16H2,1H3;2*(H,6,7)
InChIKeyGRSNMGYOQDDGHM-UHFFFAOYSA-N
MW597.56 g/mol
LogP3.73
Rot. Bonds5

About [1-[[1-[1-(3-methylphenyl)piperidin-4-yl]piperidin-3-yl]methyl]triazol-4-yl]methanol;bis(2,2,2-trifluoroacetic acid)

[1-[[1-[1-(3-methylphenyl)piperidin-4-yl]piperidin-3-yl]methyl]triazol-4-yl]methanol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154891493) has the molecular formula C25H33F6N5O5 and a molecular weight of 597.56 g/mol. Its IUPAC name is [1-[[1-[1-(3-methylphenyl)piperidin-4-yl]piperidin-3-yl]methyl]triazol-4-yl]methanol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[1-[[1-[1-(3-methylphenyl)piperidin-4-yl]piperidin-3-yl]methyl]triazol-4-yl]methanol;bis(2,2,2-trifluoroacetic acid)
PubChem CID154891493
Molecular FormulaC25H33F6N5O5
Molecular Weight597.56 g/mol
Exact Mass597.24
IUPAC Name[1-[[1-[1-(3-methylphenyl)piperidin-4-yl]piperidin-3-yl]methyl]triazol-4-yl]methanol;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(N2CCC(N3CCCC(Cn4cc(CO)nn4)C3)CC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H31N5O.2C2HF3O2/c1-17-4-2-6-21(12-17)24-10-7-20(8-11-24)25-9-3-5-18(13-25)14-26-15-19(16-27)22-23-26;2*3-2(4,5)1(6)7/h2,4,6,12,15,18,20,27H,3,5,7-11,13-14,16H2,1H3;2*(H,6,7)
InChIKeyGRSNMGYOQDDGHM-UHFFFAOYSA-N
XLogP3.73
TPSA132.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.56
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[1-[[(3S)-1-[1-(3-methylphenyl)piperidin-4-yl]piperidin-3-yl]methyl]triazol-4-yl]methanol
CID 31224091
[1-[[1-(1,3-benzoxazol-2-yl)piperidin-3-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154887702
[1-[[1-(2-ethylbutyl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154888426
tert-butyl 3-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidine-1-carboxylate
CID 121208608
[1-[[1-(thian-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methylurea
CID 45242717
2-[1-[[(3S)-1-(thian-4-yl)piperidin-3-yl]methyl]triazol-4-yl]ethanol
CID 29257050
1-[(3S)-3-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]ethanone
CID 129495741
[1-[[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid
CID 154888381
[1-[[1-(6-chloropyridazin-3-yl)piperidin-3-yl]methyl]triazol-4-yl]methanol
CID 45186762
[1-[[1-(1-phenyltetrazol-5-yl)piperidin-4-yl]methyl]triazol-4-yl]methanol
CID 28955111
[3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-[5-(3-methylphenyl)furan-2-yl]methanone
CID 45192228
[1-[[1-[(6-chloroquinolin-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154887736

Frequently Asked Questions

What is the IUPAC name of [1-[[1-[1-(3-methylphenyl)piperidin-4-yl]piperidin-3-yl]methyl]triazol-4-yl]methanol;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of [1-[[1-[1-(3-methylphenyl)piperidin-4-yl]piperidin-3-yl]methyl]triazol-4-yl]methanol;bis(2,2,2-trifluoroacetic acid) (CID 154891493) is [1-[[1-[1-(3-methylphenyl)piperidin-4-yl]piperidin-3-yl]methyl]triazol-4-yl]methanol;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [1-[[1-[1-(3-methylphenyl)piperidin-4-yl]piperidin-3-yl]methyl]triazol-4-yl]methanol;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [1-[[1-[1-(3-methylphenyl)piperidin-4-yl]piperidin-3-yl]methyl]triazol-4-yl]methanol;bis(2,2,2-trifluoroacetic acid) is Cc1cccc(N2CCC(N3CCCC(Cn4cc(CO)nn4)C3)CC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of [1-[[1-[1-(3-methylphenyl)piperidin-4-yl]piperidin-3-yl]methyl]triazol-4-yl]methanol;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GRSNMGYOQDDGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O.2C2HF3O2/c1-17-4-2-6-21(12-17)24-10-7-20(8-11-24)25-9-3-5-18(13-25)14-26-15-19(16-27)22-23-26;2*3-2(4,5)1(6)7/h2,4,6,12,15,18,20,27H,3,5,7-11,13-14,16H2,1H3;2*(H,6,7).
What are the key properties of [1-[[1-[1-(3-methylphenyl)piperidin-4-yl]piperidin-3-yl]methyl]triazol-4-yl]methanol;bis(2,2,2-trifluoroacetic acid)?
[1-[[1-[1-(3-methylphenyl)piperidin-4-yl]piperidin-3-yl]methyl]triazol-4-yl]methanol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 597.56 g/mol, XLogP of 3.73, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-[1-(3-methylphenyl)piperidin-4-yl]piperidin-3-yl]methyl]triazol-4-yl]methanol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154891493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).