1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one;2,2,2-trifluoroacetic acid

C20H25F4N5O3 — CID 154884920

IUPAC1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one;2,2,2-trifluoroacetic acid
SMILESNCc1cn(CC2CCN(C(=O)CCc3ccc(F)cc3)CC2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24FN5O.C2HF3O2/c19-16-4-1-14(2-5-16)3-6-18(25)23-9-7-15(8-10-23)12-24-13-17(11-20)21-22-24;3-2(4,5)1(6)7/h1-2,4-5,13,15H,3,6-12,20H2;(H,6,7)
InChIKeyWHUQNVVFVSLVOR-UHFFFAOYSA-N
MW459.44 g/mol
LogP2.38
Rot. Bonds6

About 1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one;2,2,2-trifluoroacetic acid

1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 154884920) has the molecular formula C20H25F4N5O3 and a molecular weight of 459.44 g/mol. Its IUPAC name is 1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one;2,2,2-trifluoroacetic acid
PubChem CID154884920
Molecular FormulaC20H25F4N5O3
Molecular Weight459.44 g/mol
Exact Mass459.19
IUPAC Name1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one;2,2,2-trifluoroacetic acid
SMILESNCc1cn(CC2CCN(C(=O)CCc3ccc(F)cc3)CC2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24FN5O.C2HF3O2/c19-16-4-1-14(2-5-16)3-6-18(25)23-9-7-15(8-10-23)12-24-13-17(11-20)21-22-24;3-2(4,5)1(6)7/h1-2,4-5,13,15H,3,6-12,20H2;(H,6,7)
InChIKeyWHUQNVVFVSLVOR-UHFFFAOYSA-N
XLogP2.38
TPSA114.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.44
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone
CID 31018722
2,2,2-trifluoro-N-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]acetamide
CID 108933023
3-cyclopentyl-1-[4-[3-(4-fluorophenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 134021012
1-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 31193716
3-[4-(aminomethyl)phenyl]-1-[4-(4-fluorobenzoyl)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetaldehyde
CID 158917912
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one;hydrochloride
CID 119644081
N'-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]oxamide
CID 173093781
2-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]oxyethyl carbamate
CID 173090240
3-[1-[[1-(cycloheptanecarbonyl)piperidin-4-yl]methyl]triazol-4-yl]propanoic acid
CID 46987392
1-[(3R)-3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 31107020
[1-[[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154887006
[1-[[1-(2-ethylbutyl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154888426

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one;2,2,2-trifluoroacetic acid (CID 154884920) is 1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one;2,2,2-trifluoroacetic acid is NCc1cn(CC2CCN(C(=O)CCc3ccc(F)cc3)CC2)nn1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is WHUQNVVFVSLVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN5O.C2HF3O2/c19-16-4-1-14(2-5-16)3-6-18(25)23-9-7-15(8-10-23)12-24-13-17(11-20)21-22-24;3-2(4,5)1(6)7/h1-2,4-5,13,15H,3,6-12,20H2;(H,6,7).
What are the key properties of 1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one;2,2,2-trifluoroacetic acid?
1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 459.44 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154884920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).