1-[(3S)-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone

C25H28FN3O4 — CID 42431396

IUPAC1-[(3S)-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
SMILESCOc1cc(CC(=O)N2CCC[C@H](c3[nH]ncc3-c3cccc(F)c3)C2)cc(OC)c1OC
InChIInChI=1S/C25H28FN3O4/c1-31-21-10-16(11-22(32-2)25(21)33-3)12-23(30)29-9-5-7-18(15-29)24-20(14-27-28-24)17-6-4-8-19(26)13-17/h4,6,8,10-11,13-14,18H,5,7,9,12,15H2,1-3H3,(H,27,28)/t18-/m0/s1
InChIKeyMOVYJGXDGCRMRW-SFHVURJKSA-N
MW453.51 g/mol
LogP4.19
Rot. Bonds7

About 1-[(3S)-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone

1-[(3S)-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone (PubChem CID 42431396) has the molecular formula C25H28FN3O4 and a molecular weight of 453.51 g/mol. Its IUPAC name is 1-[(3S)-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
PubChem CID42431396
Molecular FormulaC25H28FN3O4
Molecular Weight453.51 g/mol
Exact Mass453.21
IUPAC Name1-[(3S)-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
SMILESCOc1cc(CC(=O)N2CCC[C@H](c3[nH]ncc3-c3cccc(F)c3)C2)cc(OC)c1OC
InChIInChI=1S/C25H28FN3O4/c1-31-21-10-16(11-22(32-2)25(21)33-3)12-23(30)29-9-5-7-18(15-29)24-20(14-27-28-24)17-6-4-8-19(26)13-17/h4,6,8,10-11,13-14,18H,5,7,9,12,15H2,1-3H3,(H,27,28)/t18-/m0/s1
InChIKeyMOVYJGXDGCRMRW-SFHVURJKSA-N
XLogP4.19
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-[(2,4-dimethoxyphenyl)methyl]-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 42275447
2-[[(3R)-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-methoxyphenol
CID 42482527
(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 28667611
[(3S)-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(3-methylfuran-2-yl)methanone
CID 42165042
(3S)-1-(2,2-dimethylpropyl)-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 26346642
1-[2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 110224827
5-[2-[(3R)-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one
CID 95216679
1-[4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 56720943
1-[(3S)-3-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 95806568
2-(4-fluorophenyl)-1-[3-[4-(3-methyl-1,2-oxazol-5-yl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
CID 135719726
1-[(4-ethoxyphenyl)methyl]-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 45167805
3-hydroxy-1-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 56747337

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone?
The IUPAC name of 1-[(3S)-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone (CID 42431396) is 1-[(3S)-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone.
What is the SMILES notation for 1-[(3S)-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone?
The canonical SMILES for 1-[(3S)-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone is COc1cc(CC(=O)N2CCC[C@H](c3[nH]ncc3-c3cccc(F)c3)C2)cc(OC)c1OC.
What is the InChIKey of 1-[(3S)-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone?
The InChIKey is MOVYJGXDGCRMRW-SFHVURJKSA-N. The full InChI is InChI=1S/C25H28FN3O4/c1-31-21-10-16(11-22(32-2)25(21)33-3)12-23(30)29-9-5-7-18(15-29)24-20(14-27-28-24)17-6-4-8-19(26)13-17/h4,6,8,10-11,13-14,18H,5,7,9,12,15H2,1-3H3,(H,27,28)/t18-/m0/s1.
What are the key properties of 1-[(3S)-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone?
1-[(3S)-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone has a molecular weight of 453.51 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone is sourced from PubChem (CID 42431396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).