2-[[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-3-methoxyphenol

C28H37FN4O2 — CID 45221966

IUPAC2-[[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-3-methoxyphenol
SMILESCOc1cccc(O)c1CN1CCC(C(Cc2ccc(F)cc2)N(C)Cc2cn(C)nc2C)CC1
InChIInChI=1S/C28H37FN4O2/c1-20-23(18-32(3)30-20)17-31(2)26(16-21-8-10-24(29)11-9-21)22-12-14-33(15-13-22)19-25-27(34)6-5-7-28(25)35-4/h5-11,18,22,26,34H,12-17,19H2,1-4H3
InChIKeyRHEVDGJJLUKICC-UHFFFAOYSA-N
MW480.63 g/mol
LogP4.54
Rot. Bonds9

About 2-[[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-3-methoxyphenol

2-[[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-3-methoxyphenol (PubChem CID 45221966) has the molecular formula C28H37FN4O2 and a molecular weight of 480.63 g/mol. Its IUPAC name is 2-[[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-3-methoxyphenol.

Molecular Properties

Compound Name2-[[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-3-methoxyphenol
PubChem CID45221966
Molecular FormulaC28H37FN4O2
Molecular Weight480.63 g/mol
Exact Mass480.29
IUPAC Name2-[[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-3-methoxyphenol
SMILESCOc1cccc(O)c1CN1CCC(C(Cc2ccc(F)cc2)N(C)Cc2cn(C)nc2C)CC1
InChIInChI=1S/C28H37FN4O2/c1-20-23(18-32(3)30-20)17-31(2)26(16-21-8-10-24(29)11-9-21)22-12-14-33(15-13-22)19-25-27(34)6-5-7-28(25)35-4/h5-11,18,22,26,34H,12-17,19H2,1-4H3
InChIKeyRHEVDGJJLUKICC-UHFFFAOYSA-N
XLogP4.54
TPSA53.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-3-methoxyphenol?
The IUPAC name of 2-[[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-3-methoxyphenol (CID 45221966) is 2-[[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-3-methoxyphenol.
What is the SMILES notation for 2-[[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-3-methoxyphenol?
The canonical SMILES for 2-[[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-3-methoxyphenol is COc1cccc(O)c1CN1CCC(C(Cc2ccc(F)cc2)N(C)Cc2cn(C)nc2C)CC1.
What is the InChIKey of 2-[[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-3-methoxyphenol?
The InChIKey is RHEVDGJJLUKICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN4O2/c1-20-23(18-32(3)30-20)17-31(2)26(16-21-8-10-24(29)11-9-21)22-12-14-33(15-13-22)19-25-27(34)6-5-7-28(25)35-4/h5-11,18,22,26,34H,12-17,19H2,1-4H3.
What are the key properties of 2-[[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-3-methoxyphenol?
2-[[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-3-methoxyphenol has a molecular weight of 480.63 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-3-methoxyphenol is sourced from PubChem (CID 45221966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).