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

C29H39FN4O2 — CID 29218452

IUPAC2-[3-[[4-[(1R)-1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]phenoxy]ethanol
SMILESCc1nn(C)cc1CN(C)[C@H](Cc1ccc(F)cc1)C1CCN(Cc2cccc(OCCO)c2)CC1
InChIInChI=1S/C29H39FN4O2/c1-22-26(21-33(3)31-22)20-32(2)29(18-23-7-9-27(30)10-8-23)25-11-13-34(14-12-25)19-24-5-4-6-28(17-24)36-16-15-35/h4-10,17,21,25,29,35H,11-16,18-20H2,1-3H3/t29-/m1/s1
InChIKeyFWAQACWCVXADEL-GDLZYMKVSA-N
MW494.66 g/mol
LogP4.19
Rot. Bonds11

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

2-[3-[[4-[(1R)-1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]phenoxy]ethanol (PubChem CID 29218452) has the molecular formula C29H39FN4O2 and a molecular weight of 494.66 g/mol. Its IUPAC name is 2-[3-[[4-[(1R)-1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[3-[[4-[(1R)-1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]phenoxy]ethanol
PubChem CID29218452
Molecular FormulaC29H39FN4O2
Molecular Weight494.66 g/mol
Exact Mass494.31
IUPAC Name2-[3-[[4-[(1R)-1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]phenoxy]ethanol
SMILESCc1nn(C)cc1CN(C)[C@H](Cc1ccc(F)cc1)C1CCN(Cc2cccc(OCCO)c2)CC1
InChIInChI=1S/C29H39FN4O2/c1-22-26(21-33(3)31-22)20-32(2)29(18-23-7-9-27(30)10-8-23)25-11-13-34(14-12-25)19-24-5-4-6-28(17-24)36-16-15-35/h4-10,17,21,25,29,35H,11-16,18-20H2,1-3H3/t29-/m1/s1
InChIKeyFWAQACWCVXADEL-GDLZYMKVSA-N
XLogP4.19
TPSA53.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.66
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine
CID 45182268
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
[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-[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
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)-2-(2-fluorophenyl)-1-[1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide
CID 26342286
N-[(1R)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-phenylethyl]-N,2,5-trimethylpyrazole-3-carboxamide
CID 26274500
1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 45191528
N-[(4-fluorophenyl)methyl]-3-[1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-4-yl]propanamide
CID 25368960
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
2-[3-[[4-(1-methylbenzimidazol-2-yl)piperidin-1-yl]methyl]phenoxy]ethanol
CID 56893383

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[(1R)-1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]phenoxy]ethanol?
The IUPAC name of 2-[3-[[4-[(1R)-1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]phenoxy]ethanol (CID 29218452) is 2-[3-[[4-[(1R)-1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]phenoxy]ethanol.
What is the SMILES notation for 2-[3-[[4-[(1R)-1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]phenoxy]ethanol?
The canonical SMILES for 2-[3-[[4-[(1R)-1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]phenoxy]ethanol is Cc1nn(C)cc1CN(C)[C@H](Cc1ccc(F)cc1)C1CCN(Cc2cccc(OCCO)c2)CC1.
What is the InChIKey of 2-[3-[[4-[(1R)-1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]phenoxy]ethanol?
The InChIKey is FWAQACWCVXADEL-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H39FN4O2/c1-22-26(21-33(3)31-22)20-32(2)29(18-23-7-9-27(30)10-8-23)25-11-13-34(14-12-25)19-24-5-4-6-28(17-24)36-16-15-35/h4-10,17,21,25,29,35H,11-16,18-20H2,1-3H3/t29-/m1/s1.
What are the key properties of 2-[3-[[4-[(1R)-1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]phenoxy]ethanol?
2-[3-[[4-[(1R)-1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]phenoxy]ethanol has a molecular weight of 494.66 g/mol, XLogP of 4.19, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[(1R)-1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]phenoxy]ethanol is sourced from PubChem (CID 29218452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).