(3S,4R)-1-methyl-3-[[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]methyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid)

C19H30F6N4O5 — CID 154885205

IUPAC(3S,4R)-1-methyl-3-[[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]methyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)N(Cc1cnn(C)c1)C[C@@H]1CN(C)CC[C@H]1O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H28N4O.2C2HF3O2/c1-12(2)19(9-13-7-16-18(4)8-13)11-14-10-17(3)6-5-15(14)20;2*3-2(4,5)1(6)7/h7-8,12,14-15,20H,5-6,9-11H2,1-4H3;2*(H,6,7)/t14-,15+;;/m0../s1
InChIKeyDJCWODWWEOQUGK-FZMMWMHASA-N
MW508.46 g/mol
LogP2.21
Rot. Bonds5

About (3S,4R)-1-methyl-3-[[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]methyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid)

(3S,4R)-1-methyl-3-[[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]methyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154885205) has the molecular formula C19H30F6N4O5 and a molecular weight of 508.46 g/mol. Its IUPAC name is (3S,4R)-1-methyl-3-[[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]methyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3S,4R)-1-methyl-3-[[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]methyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid)
PubChem CID154885205
Molecular FormulaC19H30F6N4O5
Molecular Weight508.46 g/mol
Exact Mass508.21
IUPAC Name(3S,4R)-1-methyl-3-[[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]methyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)N(Cc1cnn(C)c1)C[C@@H]1CN(C)CC[C@H]1O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H28N4O.2C2HF3O2/c1-12(2)19(9-13-7-16-18(4)8-13)11-14-10-17(3)6-5-15(14)20;2*3-2(4,5)1(6)7/h7-8,12,14-15,20H,5-6,9-11H2,1-4H3;2*(H,6,7)/t14-,15+;;/m0../s1
InChIKeyDJCWODWWEOQUGK-FZMMWMHASA-N
XLogP2.21
TPSA119.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.46
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-methyl-3-[[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]methyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3S,4R)-1-methyl-3-[[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]methyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid) (CID 154885205) is (3S,4R)-1-methyl-3-[[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]methyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3S,4R)-1-methyl-3-[[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]methyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3S,4R)-1-methyl-3-[[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]methyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid) is CC(C)N(Cc1cnn(C)c1)C[C@@H]1CN(C)CC[C@H]1O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3S,4R)-1-methyl-3-[[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]methyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DJCWODWWEOQUGK-FZMMWMHASA-N. The full InChI is InChI=1S/C15H28N4O.2C2HF3O2/c1-12(2)19(9-13-7-16-18(4)8-13)11-14-10-17(3)6-5-15(14)20;2*3-2(4,5)1(6)7/h7-8,12,14-15,20H,5-6,9-11H2,1-4H3;2*(H,6,7)/t14-,15+;;/m0../s1.
What are the key properties of (3S,4R)-1-methyl-3-[[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]methyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid)?
(3S,4R)-1-methyl-3-[[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]methyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 508.46 g/mol, XLogP of 2.21, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-methyl-3-[[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]methyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154885205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).