1-[1-[1-[[1-(2-fluorophenyl)pyrrol-2-yl]methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid

C22H25F4N5O3 — CID 154889933

IUPAC1-[1-[1-[[1-(2-fluorophenyl)pyrrol-2-yl]methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESCC(O)c1cn(C2CCN(Cc3cccn3-c3ccccc3F)CC2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24FN5O.C2HF3O2/c1-15(27)19-14-26(23-22-19)16-8-11-24(12-9-16)13-17-5-4-10-25(17)20-7-3-2-6-18(20)21;3-2(4,5)1(6)7/h2-7,10,14-16,27H,8-9,11-13H2,1H3;(H,6,7)
InChIKeyVSZJWBGRCLGBBX-UHFFFAOYSA-N
MW483.47 g/mol
LogP3.73
Rot. Bonds5

About 1-[1-[1-[[1-(2-fluorophenyl)pyrrol-2-yl]methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid

1-[1-[1-[[1-(2-fluorophenyl)pyrrol-2-yl]methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid (PubChem CID 154889933) has the molecular formula C22H25F4N5O3 and a molecular weight of 483.47 g/mol. Its IUPAC name is 1-[1-[1-[[1-(2-fluorophenyl)pyrrol-2-yl]methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[1-[1-[[1-(2-fluorophenyl)pyrrol-2-yl]methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
PubChem CID154889933
Molecular FormulaC22H25F4N5O3
Molecular Weight483.47 g/mol
Exact Mass483.19
IUPAC Name1-[1-[1-[[1-(2-fluorophenyl)pyrrol-2-yl]methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESCC(O)c1cn(C2CCN(Cc3cccn3-c3ccccc3F)CC2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24FN5O.C2HF3O2/c1-15(27)19-14-26(23-22-19)16-8-11-24(12-9-16)13-17-5-4-10-25(17)20-7-3-2-6-18(20)21;3-2(4,5)1(6)7/h2-7,10,14-16,27H,8-9,11-13H2,1H3;(H,6,7)
InChIKeyVSZJWBGRCLGBBX-UHFFFAOYSA-N
XLogP3.73
TPSA96.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.47
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(E)-3-[3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizin-2-yl]prop-2-enoic acid
CID 51039684
3-[3-(4-Fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizin-2-yl]prop-2-enoic acid
CID 67036717
[1-(2,4-Difluorophenyl)-5-methyltriazol-4-yl]-pyrazin-2-ylmethanol
CID 175696376
(1R)-1-[1-[1-[[1-(2-fluorophenyl)pyrrol-2-yl]methyl]piperidin-4-yl]triazol-4-yl]ethanol
CID 28685399
(1S)-1-[1-[1-[[1-(2-fluorophenyl)pyrrol-2-yl]methyl]piperidin-4-yl]triazol-4-yl]ethanol
CID 28685401
1-[1-(1-{[1-(2-fluorophenyl)-1H-pyrrol-2-yl]methyl}-4-piperidinyl)-1H-1,2,3-triazol-4-yl]ethanol trifluoroacetate (salt)
CID 45234229
3-(1-Propan-2-yltriazol-4-yl)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-ol
CID 128977049
(3S)-3-(1-propan-2-yltriazol-4-yl)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-ol
CID 129483546
(3R)-3-(1-propan-2-yltriazol-4-yl)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-ol
CID 129483547
1-[(5-Fluoro-2-pyridinyl)methyl]-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol
CID 154756913
1-[1-[[1-[(5-Ethyl-2-pyridinyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 154885664
1-[1-[1-[(1-Ethylbenzimidazol-2-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
CID 154886526

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-[[1-(2-fluorophenyl)pyrrol-2-yl]methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[1-[1-[[1-(2-fluorophenyl)pyrrol-2-yl]methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid (CID 154889933) is 1-[1-[1-[[1-(2-fluorophenyl)pyrrol-2-yl]methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[1-[1-[[1-(2-fluorophenyl)pyrrol-2-yl]methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[1-[1-[[1-(2-fluorophenyl)pyrrol-2-yl]methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid is CC(O)c1cn(C2CCN(Cc3cccn3-c3ccccc3F)CC2)nn1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[1-[1-[[1-(2-fluorophenyl)pyrrol-2-yl]methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The InChIKey is VSZJWBGRCLGBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O.C2HF3O2/c1-15(27)19-14-26(23-22-19)16-8-11-24(12-9-16)13-17-5-4-10-25(17)20-7-3-2-6-18(20)21;3-2(4,5)1(6)7/h2-7,10,14-16,27H,8-9,11-13H2,1H3;(H,6,7).
What are the key properties of 1-[1-[1-[[1-(2-fluorophenyl)pyrrol-2-yl]methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
1-[1-[1-[[1-(2-fluorophenyl)pyrrol-2-yl]methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid has a molecular weight of 483.47 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-[[1-(2-fluorophenyl)pyrrol-2-yl]methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154889933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).