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

C28H37FN4O — CID 28953537

IUPAC(1S)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-N-methylethanamine
SMILESCOc1cccc(CN2CCC([C@H](Cc3ccccc3F)N(C)Cc3cn(C)nc3C)CC2)c1
InChIInChI=1S/C28H37FN4O/c1-21-25(20-32(3)30-21)19-31(2)28(17-24-9-5-6-11-27(24)29)23-12-14-33(15-13-23)18-22-8-7-10-26(16-22)34-4/h5-11,16,20,23,28H,12-15,17-19H2,1-4H3/t28-/m0/s1
InChIKeyPOTIGKLYFHVOQY-NDEPHWFRSA-N
MW464.63 g/mol
LogP4.83
Rot. Bonds9

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

(1S)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-N-methylethanamine (PubChem CID 28953537) has the molecular formula C28H37FN4O and a molecular weight of 464.63 g/mol. Its IUPAC name is (1S)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-N-methylethanamine.

Molecular Properties

Compound Name(1S)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-N-methylethanamine
PubChem CID28953537
Molecular FormulaC28H37FN4O
Molecular Weight464.63 g/mol
Exact Mass464.30
IUPAC Name(1S)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-N-methylethanamine
SMILESCOc1cccc(CN2CCC([C@H](Cc3ccccc3F)N(C)Cc3cn(C)nc3C)CC2)c1
InChIInChI=1S/C28H37FN4O/c1-21-25(20-32(3)30-21)19-31(2)28(17-24-9-5-6-11-27(24)29)23-12-14-33(15-13-23)18-22-8-7-10-26(16-22)34-4/h5-11,16,20,23,28H,12-15,17-19H2,1-4H3/t28-/m0/s1
InChIKeyPOTIGKLYFHVOQY-NDEPHWFRSA-N
XLogP4.83
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.63
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine
CID 45182268
2-[3-[[4-[(1R)-1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]phenoxy]ethanol
CID 29218452
N-[(1S)-2-(2-fluorophenyl)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide
CID 42539908
N-[(1R)-1-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-2-carboxamide
CID 42331233
N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-N,5-dimethylpyrimidin-2-amine
CID 171328544
4-(1-bromoethyl)-1-[(3-methoxyphenyl)methyl]piperidine
CID 106838408
N-[(1R)-2-(2-fluorophenyl)-1-[1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide
CID 26342286
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
N-[(1R)-1-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide
CID 42422450
N-[(1R)-1-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-3-carboxamide
CID 42429334
N-[(1R)-1-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-2-carboxamide
CID 42377601

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-N-methylethanamine?
The IUPAC name of (1S)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-N-methylethanamine (CID 28953537) is (1S)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-N-methylethanamine.
What is the SMILES notation for (1S)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-N-methylethanamine?
The canonical SMILES for (1S)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-N-methylethanamine is COc1cccc(CN2CCC([C@H](Cc3ccccc3F)N(C)Cc3cn(C)nc3C)CC2)c1.
What is the InChIKey of (1S)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-N-methylethanamine?
The InChIKey is POTIGKLYFHVOQY-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H37FN4O/c1-21-25(20-32(3)30-21)19-31(2)28(17-24-9-5-6-11-27(24)29)23-12-14-33(15-13-23)18-22-8-7-10-26(16-22)34-4/h5-11,16,20,23,28H,12-15,17-19H2,1-4H3/t28-/m0/s1.
What are the key properties of (1S)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-N-methylethanamine?
(1S)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-N-methylethanamine has a molecular weight of 464.63 g/mol, XLogP of 4.83, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-N-methylethanamine is sourced from PubChem (CID 28953537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).