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

C27H34F2N4 — CID 45182268

IUPACN-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine
SMILESCc1nn(C)cc1CN(C)C(Cc1ccccc1F)C1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C27H34F2N4/c1-20-24(19-32(3)30-20)18-31(2)27(16-23-6-4-5-7-26(23)29)22-12-14-33(15-13-22)17-21-8-10-25(28)11-9-21/h4-11,19,22,27H,12-18H2,1-3H3
InChIKeyVYAOJBLUJVCPML-UHFFFAOYSA-N
MW452.59 g/mol
LogP4.96
Rot. Bonds8

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

N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine (PubChem CID 45182268) has the molecular formula C27H34F2N4 and a molecular weight of 452.59 g/mol. Its IUPAC name is N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine.

Molecular Properties

Compound NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine
PubChem CID45182268
Molecular FormulaC27H34F2N4
Molecular Weight452.59 g/mol
Exact Mass452.28
IUPAC NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine
SMILESCc1nn(C)cc1CN(C)C(Cc1ccccc1F)C1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C27H34F2N4/c1-20-24(19-32(3)30-20)18-31(2)27(16-23-6-4-5-7-26(23)29)22-12-14-33(15-13-22)17-21-8-10-25(28)11-9-21/h4-11,19,22,27H,12-18H2,1-3H3
InChIKeyVYAOJBLUJVCPML-UHFFFAOYSA-N
XLogP4.96
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-N-methylethanamine
CID 28953537
2-[3-[[4-[(1R)-1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]phenoxy]ethanol
CID 29218452
[4-[(1R)-1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
CID 26278942
1,3-benzodioxol-5-yl-[4-[(1R)-1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]methanone
CID 26282119
1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
CID 45188810
N-[1-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-3-carboxamide
CID 45204957
1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 45203432
1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 45191528
N-[(1R)-2-(2-fluorophenyl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]ethyl]-N-methylthiophene-2-carboxamide
CID 26329882
1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone
CID 118755311
N-[(1R)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-phenylethyl]-N,2,5-trimethylpyrazole-3-carboxamide
CID 26274500
N,N-diethyl-1-[(4-fluorophenyl)methyl]piperidin-4-amine
CID 168961754

Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine?
The IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine (CID 45182268) is N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine.
What is the SMILES notation for N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine?
The canonical SMILES for N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine is Cc1nn(C)cc1CN(C)C(Cc1ccccc1F)C1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine?
The InChIKey is VYAOJBLUJVCPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N4/c1-20-24(19-32(3)30-20)18-31(2)27(16-23-6-4-5-7-26(23)29)22-12-14-33(15-13-22)17-21-8-10-25(28)11-9-21/h4-11,19,22,27H,12-18H2,1-3H3.
What are the key properties of N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine?
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine has a molecular weight of 452.59 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine is sourced from PubChem (CID 45182268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).