1-[(3-phenyl-1H-pyrazol-5-yl)methyl]-4-(2H-triazol-4-ylmethyl)piperidine;2,2,2-trifluoroacetic acid

C20H23F3N6O2 — CID 166308511

IUPAC1-[(3-phenyl-1H-pyrazol-5-yl)methyl]-4-(2H-triazol-4-ylmethyl)piperidine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(-c2cc(CN3CCC(Cc4cn[nH]n4)CC3)[nH]n2)cc1
InChIInChI=1S/C18H22N6.C2HF3O2/c1-2-4-15(5-3-1)18-11-17(20-22-18)13-24-8-6-14(7-9-24)10-16-12-19-23-21-16;3-2(4,5)1(6)7/h1-5,11-12,14H,6-10,13H2,(H,20,22)(H,19,21,23);(H,6,7)
InChIKeyVKXKCDLTSSWDRR-UHFFFAOYSA-N
MW436.44 g/mol
LogP3.28
Rot. Bonds5

About 1-[(3-phenyl-1H-pyrazol-5-yl)methyl]-4-(2H-triazol-4-ylmethyl)piperidine;2,2,2-trifluoroacetic acid

1-[(3-phenyl-1H-pyrazol-5-yl)methyl]-4-(2H-triazol-4-ylmethyl)piperidine;2,2,2-trifluoroacetic acid (PubChem CID 166308511) has the molecular formula C20H23F3N6O2 and a molecular weight of 436.44 g/mol. Its IUPAC name is 1-[(3-phenyl-1H-pyrazol-5-yl)methyl]-4-(2H-triazol-4-ylmethyl)piperidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3-phenyl-1H-pyrazol-5-yl)methyl]-4-(2H-triazol-4-ylmethyl)piperidine;2,2,2-trifluoroacetic acid
PubChem CID166308511
Molecular FormulaC20H23F3N6O2
Molecular Weight436.44 g/mol
Exact Mass436.18
IUPAC Name1-[(3-phenyl-1H-pyrazol-5-yl)methyl]-4-(2H-triazol-4-ylmethyl)piperidine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(-c2cc(CN3CCC(Cc4cn[nH]n4)CC3)[nH]n2)cc1
InChIInChI=1S/C18H22N6.C2HF3O2/c1-2-4-15(5-3-1)18-11-17(20-22-18)13-24-8-6-14(7-9-24)10-16-12-19-23-21-16;3-2(4,5)1(6)7/h1-5,11-12,14H,6-10,13H2,(H,20,22)(H,19,21,23);(H,6,7)
InChIKeyVKXKCDLTSSWDRR-UHFFFAOYSA-N
XLogP3.28
TPSA110.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-phenyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-amine
CID 102550613
(2R,6S)-2,6-dimethyl-1-[[1-[(3-phenyl-1H-pyrazol-5-yl)methyl]triazol-4-yl]methyl]piperazine;2,2,2-trifluoroacetic acid
CID 167932878
4-amino-1-[(3-phenyl-1H-pyrazol-5-yl)methyl]piperidine-4-carboxamide
CID 166369200
N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-(3-phenyl-1H-pyrazol-5-yl)methanamine;2,2,2-trifluoroacetic acid
CID 154886914
3,3-dimethyl-1-[(3-phenyl-1H-pyrazol-5-yl)methyl]piperidin-4-amine;hydrochloride
CID 120781769
3-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid
CID 154888259
(3R)-1-[(3-phenyl-1H-pyrazol-5-yl)methyl]-3-(1H-pyrazol-4-yl)piperidine
CID 97158561
4-methyl-3-[1-[(3-phenyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl]pyridine
CID 166236703
4-[4-(4-methylphenyl)triazol-1-yl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine;2,2,2-trifluoroacetic acid
CID 154885616
2,2,2-trifluoroacetic acid;4-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide
CID 171321276
2-[(1-benzylpiperidin-4-yl)methyl]-6-(4-fluorophenyl)pyrazine
CID 161026783
1-[(2-phenyl-1H-imidazol-5-yl)methyl]-4-pyridin-4-ylpiperazine;bis(2,2,2-trifluoroacetic acid)
CID 154891600

Frequently Asked Questions

What is the IUPAC name of 1-[(3-phenyl-1H-pyrazol-5-yl)methyl]-4-(2H-triazol-4-ylmethyl)piperidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3-phenyl-1H-pyrazol-5-yl)methyl]-4-(2H-triazol-4-ylmethyl)piperidine;2,2,2-trifluoroacetic acid (CID 166308511) is 1-[(3-phenyl-1H-pyrazol-5-yl)methyl]-4-(2H-triazol-4-ylmethyl)piperidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3-phenyl-1H-pyrazol-5-yl)methyl]-4-(2H-triazol-4-ylmethyl)piperidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3-phenyl-1H-pyrazol-5-yl)methyl]-4-(2H-triazol-4-ylmethyl)piperidine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(-c2cc(CN3CCC(Cc4cn[nH]n4)CC3)[nH]n2)cc1.
What is the InChIKey of 1-[(3-phenyl-1H-pyrazol-5-yl)methyl]-4-(2H-triazol-4-ylmethyl)piperidine;2,2,2-trifluoroacetic acid?
The InChIKey is VKXKCDLTSSWDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6.C2HF3O2/c1-2-4-15(5-3-1)18-11-17(20-22-18)13-24-8-6-14(7-9-24)10-16-12-19-23-21-16;3-2(4,5)1(6)7/h1-5,11-12,14H,6-10,13H2,(H,20,22)(H,19,21,23);(H,6,7).
What are the key properties of 1-[(3-phenyl-1H-pyrazol-5-yl)methyl]-4-(2H-triazol-4-ylmethyl)piperidine;2,2,2-trifluoroacetic acid?
1-[(3-phenyl-1H-pyrazol-5-yl)methyl]-4-(2H-triazol-4-ylmethyl)piperidine;2,2,2-trifluoroacetic acid has a molecular weight of 436.44 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-phenyl-1H-pyrazol-5-yl)methyl]-4-(2H-triazol-4-ylmethyl)piperidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166308511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).