4-[[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)

C19H24F6N4O5 — CID 154890048

IUPAC4-[[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1noc(C)c1CN1CCC(Cn2ccnc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O.2C2HF3O2/c1-12-15(13(2)20-17-12)10-18-6-3-14(4-7-18)9-19-8-5-16-11-19;2*3-2(4,5)1(6)7/h5,8,11,14H,3-4,6-7,9-10H2,1-2H3;2*(H,6,7)
InChIKeyAPCJWRCWLZZFIC-UHFFFAOYSA-N
MW502.41 g/mol
LogP3.67
Rot. Bonds4

About 4-[[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)

4-[[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154890048) has the molecular formula C19H24F6N4O5 and a molecular weight of 502.41 g/mol. Its IUPAC name is 4-[[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID154890048
Molecular FormulaC19H24F6N4O5
Molecular Weight502.41 g/mol
Exact Mass502.17
IUPAC Name4-[[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1noc(C)c1CN1CCC(Cn2ccnc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O.2C2HF3O2/c1-12-15(13(2)20-17-12)10-18-6-3-14(4-7-18)9-19-8-5-16-11-19;2*3-2(4,5)1(6)7/h5,8,11,14H,3-4,6-7,9-10H2,1-2H3;2*(H,6,7)
InChIKeyAPCJWRCWLZZFIC-UHFFFAOYSA-N
XLogP3.67
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.41
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) (CID 154890048) is 4-[[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) is Cc1noc(C)c1CN1CCC(Cn2ccnc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is APCJWRCWLZZFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O.2C2HF3O2/c1-12-15(13(2)20-17-12)10-18-6-3-14(4-7-18)9-19-8-5-16-11-19;2*3-2(4,5)1(6)7/h5,8,11,14H,3-4,6-7,9-10H2,1-2H3;2*(H,6,7).
What are the key properties of 4-[[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)?
4-[[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 502.41 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154890048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).