N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(4-fluorophenyl)-N-methyl-1-[1-(thiophen-2-ylmethyl)piperidin-4-yl]ethanamine

C25H33FN4S — CID 45220538

IUPACN-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(4-fluorophenyl)-N-methyl-1-[1-(thiophen-2-ylmethyl)piperidin-4-yl]ethanamine
SMILESCc1nn(C)cc1CN(C)C(Cc1ccc(F)cc1)C1CCN(Cc2cccs2)CC1
InChIInChI=1S/C25H33FN4S/c1-19-22(17-29(3)27-19)16-28(2)25(15-20-6-8-23(26)9-7-20)21-10-12-30(13-11-21)18-24-5-4-14-31-24/h4-9,14,17,21,25H,10-13,15-16,18H2,1-3H3
InChIKeySOXHEYGHOKGROX-UHFFFAOYSA-N
MW440.63 g/mol
LogP4.88
Rot. Bonds8

About N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(4-fluorophenyl)-N-methyl-1-[1-(thiophen-2-ylmethyl)piperidin-4-yl]ethanamine

N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(4-fluorophenyl)-N-methyl-1-[1-(thiophen-2-ylmethyl)piperidin-4-yl]ethanamine (PubChem CID 45220538) has the molecular formula C25H33FN4S and a molecular weight of 440.63 g/mol. Its IUPAC name is N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(4-fluorophenyl)-N-methyl-1-[1-(thiophen-2-ylmethyl)piperidin-4-yl]ethanamine.

Molecular Properties

Compound NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(4-fluorophenyl)-N-methyl-1-[1-(thiophen-2-ylmethyl)piperidin-4-yl]ethanamine
PubChem CID45220538
Molecular FormulaC25H33FN4S
Molecular Weight440.63 g/mol
Exact Mass440.24
IUPAC NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(4-fluorophenyl)-N-methyl-1-[1-(thiophen-2-ylmethyl)piperidin-4-yl]ethanamine
SMILESCc1nn(C)cc1CN(C)C(Cc1ccc(F)cc1)C1CCN(Cc2cccs2)CC1
InChIInChI=1S/C25H33FN4S/c1-19-22(17-29(3)27-19)16-28(2)25(15-20-6-8-23(26)9-7-20)21-10-12-30(13-11-21)18-24-5-4-14-31-24/h4-9,14,17,21,25H,10-13,15-16,18H2,1-3H3
InChIKeySOXHEYGHOKGROX-UHFFFAOYSA-N
XLogP4.88
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.63
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(4-fluorophenyl)-N-methyl-1-[1-(thiophen-2-ylmethyl)piperidin-4-yl]ethanamine?
The IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(4-fluorophenyl)-N-methyl-1-[1-(thiophen-2-ylmethyl)piperidin-4-yl]ethanamine (CID 45220538) is N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(4-fluorophenyl)-N-methyl-1-[1-(thiophen-2-ylmethyl)piperidin-4-yl]ethanamine.
What is the SMILES notation for N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(4-fluorophenyl)-N-methyl-1-[1-(thiophen-2-ylmethyl)piperidin-4-yl]ethanamine?
The canonical SMILES for N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(4-fluorophenyl)-N-methyl-1-[1-(thiophen-2-ylmethyl)piperidin-4-yl]ethanamine is Cc1nn(C)cc1CN(C)C(Cc1ccc(F)cc1)C1CCN(Cc2cccs2)CC1.
What is the InChIKey of N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(4-fluorophenyl)-N-methyl-1-[1-(thiophen-2-ylmethyl)piperidin-4-yl]ethanamine?
The InChIKey is SOXHEYGHOKGROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN4S/c1-19-22(17-29(3)27-19)16-28(2)25(15-20-6-8-23(26)9-7-20)21-10-12-30(13-11-21)18-24-5-4-14-31-24/h4-9,14,17,21,25H,10-13,15-16,18H2,1-3H3.
What are the key properties of N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(4-fluorophenyl)-N-methyl-1-[1-(thiophen-2-ylmethyl)piperidin-4-yl]ethanamine?
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(4-fluorophenyl)-N-methyl-1-[1-(thiophen-2-ylmethyl)piperidin-4-yl]ethanamine has a molecular weight of 440.63 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(4-fluorophenyl)-N-methyl-1-[1-(thiophen-2-ylmethyl)piperidin-4-yl]ethanamine is sourced from PubChem (CID 45220538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).