3-[[4-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]methyl]-N-methylpyridin-2-amine;bis(2,2,2-trifluoroacetic acid)

C23H32F6N6O4 — CID 154889122

IUPAC3-[[4-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]methyl]-N-methylpyridin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCNc1ncccc1CN1CCC(Cn2cc(C(C)(C)C)nn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N6.2C2HF3O2/c1-19(2,3)17-14-25(23-22-17)12-15-7-10-24(11-8-15)13-16-6-5-9-21-18(16)20-4;2*3-2(4,5)1(6)7/h5-6,9,14-15H,7-8,10-13H2,1-4H3,(H,20,21);2*(H,6,7)
InChIKeyFNHRIAYDISFUBE-UHFFFAOYSA-N
MW570.54 g/mol
LogP4.19
Rot. Bonds5

About 3-[[4-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]methyl]-N-methylpyridin-2-amine;bis(2,2,2-trifluoroacetic acid)

3-[[4-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]methyl]-N-methylpyridin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154889122) has the molecular formula C23H32F6N6O4 and a molecular weight of 570.54 g/mol. Its IUPAC name is 3-[[4-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]methyl]-N-methylpyridin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-[[4-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]methyl]-N-methylpyridin-2-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154889122
Molecular FormulaC23H32F6N6O4
Molecular Weight570.54 g/mol
Exact Mass570.24
IUPAC Name3-[[4-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]methyl]-N-methylpyridin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCNc1ncccc1CN1CCC(Cn2cc(C(C)(C)C)nn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N6.2C2HF3O2/c1-19(2,3)17-14-25(23-22-17)12-15-7-10-24(11-8-15)13-16-6-5-9-21-18(16)20-4;2*3-2(4,5)1(6)7/h5-6,9,14-15H,7-8,10-13H2,1-4H3,(H,20,21);2*(H,6,7)
InChIKeyFNHRIAYDISFUBE-UHFFFAOYSA-N
XLogP4.19
TPSA133.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.54
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

[1-[[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid
CID 154888381
(2S,3S)-2-amino-1-[4-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]-3-methylpentan-1-one
CID 46999282
4-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)
CID 154924728
1-[[2-(ethylamino)-3-pyridinyl]methyl]piperidine-4-carboxamide
CID 55075402
1-[1-[[1-[(5-ethylthiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 154886114
2-[1-[[1-(furan-3-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 154884873
N-methyl-3-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]pyridin-2-amine
CID 63165530
N-methyl-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]pyridin-2-amine
CID 62471252
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-N-methylpyridin-2-amine
CID 115561761
1-[1-[[1-[(3-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 154885624
4-[[1-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]methyl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)
CID 154891231
2-[1-[[1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]triazol-4-yl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 154892005

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]methyl]-N-methylpyridin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-[[4-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]methyl]-N-methylpyridin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 154889122) is 3-[[4-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]methyl]-N-methylpyridin-2-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-[[4-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]methyl]-N-methylpyridin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-[[4-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]methyl]-N-methylpyridin-2-amine;bis(2,2,2-trifluoroacetic acid) is CNc1ncccc1CN1CCC(Cn2cc(C(C)(C)C)nn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[4-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]methyl]-N-methylpyridin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FNHRIAYDISFUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6.2C2HF3O2/c1-19(2,3)17-14-25(23-22-17)12-15-7-10-24(11-8-15)13-16-6-5-9-21-18(16)20-4;2*3-2(4,5)1(6)7/h5-6,9,14-15H,7-8,10-13H2,1-4H3,(H,20,21);2*(H,6,7).
What are the key properties of 3-[[4-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]methyl]-N-methylpyridin-2-amine;bis(2,2,2-trifluoroacetic acid)?
3-[[4-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]methyl]-N-methylpyridin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 570.54 g/mol, XLogP of 4.19, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]methyl]-N-methylpyridin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154889122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).