(2S)-3-(4-chloropyrazol-1-yl)-1-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-methylpropan-1-one

C19H23ClFN3O2 — CID 92582188

IUPAC(2S)-3-(4-chloropyrazol-1-yl)-1-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-methylpropan-1-one
SMILESC[C@@H](Cn1cc(Cl)cn1)C(=O)N1CCC[C@H](COc2ccc(F)cc2)C1
InChIInChI=1S/C19H23ClFN3O2/c1-14(10-24-12-16(20)9-22-24)19(25)23-8-2-3-15(11-23)13-26-18-6-4-17(21)5-7-18/h4-7,9,12,14-15H,2-3,8,10-11,13H2,1H3/t14-,15-/m0/s1
InChIKeyAKJYQENUUIQUKH-GJZGRUSLSA-N
MW379.86 g/mol
LogP3.63
Rot. Bonds6

About (2S)-3-(4-chloropyrazol-1-yl)-1-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-methylpropan-1-one

(2S)-3-(4-chloropyrazol-1-yl)-1-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-methylpropan-1-one (PubChem CID 92582188) has the molecular formula C19H23ClFN3O2 and a molecular weight of 379.86 g/mol. Its IUPAC name is (2S)-3-(4-chloropyrazol-1-yl)-1-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name(2S)-3-(4-chloropyrazol-1-yl)-1-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-methylpropan-1-one
PubChem CID92582188
Molecular FormulaC19H23ClFN3O2
Molecular Weight379.86 g/mol
Exact Mass379.15
IUPAC Name(2S)-3-(4-chloropyrazol-1-yl)-1-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-methylpropan-1-one
SMILESC[C@@H](Cn1cc(Cl)cn1)C(=O)N1CCC[C@H](COc2ccc(F)cc2)C1
InChIInChI=1S/C19H23ClFN3O2/c1-14(10-24-12-16(20)9-22-24)19(25)23-8-2-3-15(11-23)13-26-18-6-4-17(21)5-7-18/h4-7,9,12,14-15H,2-3,8,10-11,13H2,1H3/t14-,15-/m0/s1
InChIKeyAKJYQENUUIQUKH-GJZGRUSLSA-N
XLogP3.63
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.86
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-3-(4-chloropyrazol-1-yl)-1-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-methylpropan-1-one with MolForge

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Related Compounds

(2R)-3-(4-chloropyrazol-1-yl)-2-methyl-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one
CID 39891762
2-(4-chloropyrazol-1-yl)-1-[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]propan-1-one
CID 46972542
[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-(4-hydroxycyclohexyl)methanone
CID 70738185
3-(4-chloropyrazol-1-yl)-1-[2-(6-fluoroisoquinolin-3-yl)morpholin-4-yl]-2-methylpropan-1-one
CID 110218682
(2,6-dimethoxyphenyl)-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]methanone
CID 110638674
(1-ethylpyrazol-3-yl)-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]methanone
CID 70744049
(6-amino-3-pyridinyl)-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]methanone
CID 70772604
5-[(3S)-3-[(4-fluorophenoxy)methyl]piperidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one
CID 95867474
1-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 70760398
1-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
CID 126454145
[4-[[(3S)-1-(4-fluorobenzoyl)piperidin-3-yl]methoxy]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 95097674
N-[4-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-4-oxobutyl]acetamide
CID 70767223

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-chloropyrazol-1-yl)-1-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of (2S)-3-(4-chloropyrazol-1-yl)-1-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-methylpropan-1-one (CID 92582188) is (2S)-3-(4-chloropyrazol-1-yl)-1-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for (2S)-3-(4-chloropyrazol-1-yl)-1-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for (2S)-3-(4-chloropyrazol-1-yl)-1-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-methylpropan-1-one is C[C@@H](Cn1cc(Cl)cn1)C(=O)N1CCC[C@H](COc2ccc(F)cc2)C1.
What is the InChIKey of (2S)-3-(4-chloropyrazol-1-yl)-1-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-methylpropan-1-one?
The InChIKey is AKJYQENUUIQUKH-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H23ClFN3O2/c1-14(10-24-12-16(20)9-22-24)19(25)23-8-2-3-15(11-23)13-26-18-6-4-17(21)5-7-18/h4-7,9,12,14-15H,2-3,8,10-11,13H2,1H3/t14-,15-/m0/s1.
What are the key properties of (2S)-3-(4-chloropyrazol-1-yl)-1-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-methylpropan-1-one?
(2S)-3-(4-chloropyrazol-1-yl)-1-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-methylpropan-1-one has a molecular weight of 379.86 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-chloropyrazol-1-yl)-1-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 92582188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).