1-[4-[1-(2-bromo-5-chlorophenyl)triazol-4-yl]-2-methylpiperidin-1-yl]-2-(2,4-ditert-butylphenoxy)ethanone

C30H38BrClN4O2 — CID 166344361

IUPAC1-[4-[1-(2-bromo-5-chlorophenyl)triazol-4-yl]-2-methylpiperidin-1-yl]-2-(2,4-ditert-butylphenoxy)ethanone
SMILESCC1CC(c2cn(-c3cc(Cl)ccc3Br)nn2)CCN1C(=O)COc1ccc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C30H38BrClN4O2/c1-19-14-20(25-17-36(34-33-25)26-16-22(32)9-10-24(26)31)12-13-35(19)28(37)18-38-27-11-8-21(29(2,3)4)15-23(27)30(5,6)7/h8-11,15-17,19-20H,12-14,18H2,1-7H3
InChIKeyHWCMFOMJFMNNAR-UHFFFAOYSA-N
MW602.02 g/mol
LogP7.45
Rot. Bonds5

About 1-[4-[1-(2-bromo-5-chlorophenyl)triazol-4-yl]-2-methylpiperidin-1-yl]-2-(2,4-ditert-butylphenoxy)ethanone

1-[4-[1-(2-bromo-5-chlorophenyl)triazol-4-yl]-2-methylpiperidin-1-yl]-2-(2,4-ditert-butylphenoxy)ethanone (PubChem CID 166344361) has the molecular formula C30H38BrClN4O2 and a molecular weight of 602.02 g/mol. Its IUPAC name is 1-[4-[1-(2-bromo-5-chlorophenyl)triazol-4-yl]-2-methylpiperidin-1-yl]-2-(2,4-ditert-butylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[1-(2-bromo-5-chlorophenyl)triazol-4-yl]-2-methylpiperidin-1-yl]-2-(2,4-ditert-butylphenoxy)ethanone
PubChem CID166344361
Molecular FormulaC30H38BrClN4O2
Molecular Weight602.02 g/mol
Exact Mass600.19
IUPAC Name1-[4-[1-(2-bromo-5-chlorophenyl)triazol-4-yl]-2-methylpiperidin-1-yl]-2-(2,4-ditert-butylphenoxy)ethanone
SMILESCC1CC(c2cn(-c3cc(Cl)ccc3Br)nn2)CCN1C(=O)COc1ccc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C30H38BrClN4O2/c1-19-14-20(25-17-36(34-33-25)26-16-22(32)9-10-24(26)31)12-13-35(19)28(37)18-38-27-11-8-21(29(2,3)4)15-23(27)30(5,6)7/h8-11,15-17,19-20H,12-14,18H2,1-7H3
InChIKeyHWCMFOMJFMNNAR-UHFFFAOYSA-N
XLogP7.45
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.02
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(2-bromo-5-chlorophenyl)triazol-4-yl]-2-methylpiperidin-1-yl]-2-(2,4-ditert-butylphenoxy)ethanone?
The IUPAC name of 1-[4-[1-(2-bromo-5-chlorophenyl)triazol-4-yl]-2-methylpiperidin-1-yl]-2-(2,4-ditert-butylphenoxy)ethanone (CID 166344361) is 1-[4-[1-(2-bromo-5-chlorophenyl)triazol-4-yl]-2-methylpiperidin-1-yl]-2-(2,4-ditert-butylphenoxy)ethanone.
What is the SMILES notation for 1-[4-[1-(2-bromo-5-chlorophenyl)triazol-4-yl]-2-methylpiperidin-1-yl]-2-(2,4-ditert-butylphenoxy)ethanone?
The canonical SMILES for 1-[4-[1-(2-bromo-5-chlorophenyl)triazol-4-yl]-2-methylpiperidin-1-yl]-2-(2,4-ditert-butylphenoxy)ethanone is CC1CC(c2cn(-c3cc(Cl)ccc3Br)nn2)CCN1C(=O)COc1ccc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 1-[4-[1-(2-bromo-5-chlorophenyl)triazol-4-yl]-2-methylpiperidin-1-yl]-2-(2,4-ditert-butylphenoxy)ethanone?
The InChIKey is HWCMFOMJFMNNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38BrClN4O2/c1-19-14-20(25-17-36(34-33-25)26-16-22(32)9-10-24(26)31)12-13-35(19)28(37)18-38-27-11-8-21(29(2,3)4)15-23(27)30(5,6)7/h8-11,15-17,19-20H,12-14,18H2,1-7H3.
What are the key properties of 1-[4-[1-(2-bromo-5-chlorophenyl)triazol-4-yl]-2-methylpiperidin-1-yl]-2-(2,4-ditert-butylphenoxy)ethanone?
1-[4-[1-(2-bromo-5-chlorophenyl)triazol-4-yl]-2-methylpiperidin-1-yl]-2-(2,4-ditert-butylphenoxy)ethanone has a molecular weight of 602.02 g/mol, XLogP of 7.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(2-bromo-5-chlorophenyl)triazol-4-yl]-2-methylpiperidin-1-yl]-2-(2,4-ditert-butylphenoxy)ethanone is sourced from PubChem (CID 166344361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).