(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine

C22H23F2N3O — CID 26401758

IUPAC(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine
SMILESCOc1ccc(F)c(CN2CCC[C@H](c3[nH]ncc3-c3ccc(F)cc3)C2)c1
InChIInChI=1S/C22H23F2N3O/c1-28-19-8-9-21(24)17(11-19)14-27-10-2-3-16(13-27)22-20(12-25-26-22)15-4-6-18(23)7-5-15/h4-9,11-12,16H,2-3,10,13-14H2,1H3,(H,25,26)/t16-/m0/s1
InChIKeyMNCSTLIYSKFGAB-INIZCTEOSA-N
MW383.44 g/mol
LogP4.74
Rot. Bonds5

About (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine

(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine (PubChem CID 26401758) has the molecular formula C22H23F2N3O and a molecular weight of 383.44 g/mol. Its IUPAC name is (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine.

Molecular Properties

Compound Name(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine
PubChem CID26401758
Molecular FormulaC22H23F2N3O
Molecular Weight383.44 g/mol
Exact Mass383.18
IUPAC Name(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine
SMILESCOc1ccc(F)c(CN2CCC[C@H](c3[nH]ncc3-c3ccc(F)cc3)C2)c1
InChIInChI=1S/C22H23F2N3O/c1-28-19-8-9-21(24)17(11-19)14-27-10-2-3-16(13-27)22-20(12-25-26-22)15-4-6-18(23)7-5-15/h4-9,11-12,16H,2-3,10,13-14H2,1H3,(H,25,26)/t16-/m0/s1
InChIKeyMNCSTLIYSKFGAB-INIZCTEOSA-N
XLogP4.74
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine?
The IUPAC name of (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine (CID 26401758) is (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine.
What is the SMILES notation for (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine?
The canonical SMILES for (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine is COc1ccc(F)c(CN2CCC[C@H](c3[nH]ncc3-c3ccc(F)cc3)C2)c1.
What is the InChIKey of (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine?
The InChIKey is MNCSTLIYSKFGAB-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23F2N3O/c1-28-19-8-9-21(24)17(11-19)14-27-10-2-3-16(13-27)22-20(12-25-26-22)15-4-6-18(23)7-5-15/h4-9,11-12,16H,2-3,10,13-14H2,1H3,(H,25,26)/t16-/m0/s1.
What are the key properties of (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine?
(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine has a molecular weight of 383.44 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine is sourced from PubChem (CID 26401758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).