2-[[3-[4-(2,4-difluorophenyl)pyrazolidin-3-yl]piperidin-1-yl]methyl]-5-methoxyphenol

C22H27F2N3O2 — CID 74802815

IUPAC2-[[3-[4-(2,4-difluorophenyl)pyrazolidin-3-yl]piperidin-1-yl]methyl]-5-methoxyphenol
SMILESCOc1ccc(CN2CCCC(C3NNCC3c3ccc(F)cc3F)C2)c(O)c1
InChIInChI=1S/C22H27F2N3O2/c1-29-17-6-4-14(21(28)10-17)12-27-8-2-3-15(13-27)22-19(11-25-26-22)18-7-5-16(23)9-20(18)24/h4-7,9-10,15,19,22,25-26,28H,2-3,8,11-13H2,1H3
InChIKeyGCVHPRSQFZVNKD-UHFFFAOYSA-N
MW403.47 g/mol
LogP3.15
Rot. Bonds5

About 2-[[3-[4-(2,4-difluorophenyl)pyrazolidin-3-yl]piperidin-1-yl]methyl]-5-methoxyphenol

2-[[3-[4-(2,4-difluorophenyl)pyrazolidin-3-yl]piperidin-1-yl]methyl]-5-methoxyphenol (PubChem CID 74802815) has the molecular formula C22H27F2N3O2 and a molecular weight of 403.47 g/mol. Its IUPAC name is 2-[[3-[4-(2,4-difluorophenyl)pyrazolidin-3-yl]piperidin-1-yl]methyl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[[3-[4-(2,4-difluorophenyl)pyrazolidin-3-yl]piperidin-1-yl]methyl]-5-methoxyphenol
PubChem CID74802815
Molecular FormulaC22H27F2N3O2
Molecular Weight403.47 g/mol
Exact Mass403.21
IUPAC Name2-[[3-[4-(2,4-difluorophenyl)pyrazolidin-3-yl]piperidin-1-yl]methyl]-5-methoxyphenol
SMILESCOc1ccc(CN2CCCC(C3NNCC3c3ccc(F)cc3F)C2)c(O)c1
InChIInChI=1S/C22H27F2N3O2/c1-29-17-6-4-14(21(28)10-17)12-27-8-2-3-15(13-27)22-19(11-25-26-22)18-7-5-16(23)9-20(18)24/h4-7,9-10,15,19,22,25-26,28H,2-3,8,11-13H2,1H3
InChIKeyGCVHPRSQFZVNKD-UHFFFAOYSA-N
XLogP3.15
TPSA56.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[[3-[4-(2,4-difluorophenyl)pyrazolidin-3-yl]piperidin-1-yl]methyl]-3-methoxyphenol
CID 74787142
2-[[3-[4-(3-fluorophenyl)pyrazolidin-3-yl]piperidin-1-yl]methyl]phenol
CID 74502965
(3R)-1-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 103882000
2-[[3-(4-ethylpyrazolidin-3-yl)piperidin-1-yl]methyl]phenol
CID 75100275
2-[[(3R)-3-(4-fluoroanilino)piperidin-1-yl]methyl]-4-methoxyphenol
CID 25448122
2-[(3-aminopyrrolidin-1-yl)methyl]-5-methoxyphenol
CID 62067190
3-[4-(3-fluorophenyl)pyrazolidin-3-yl]-1-[(3-methylphenyl)methyl]piperidine
CID 74802591
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-5-methoxyphenol
CID 82981783
(4-chlorophenyl)-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 23723667
1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-ol
CID 2845869
5-methoxy-2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]phenol
CID 82983416
5-methoxy-2-[(3-propylpyrrolidin-1-yl)methyl]phenol
CID 112548941

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-(2,4-difluorophenyl)pyrazolidin-3-yl]piperidin-1-yl]methyl]-5-methoxyphenol?
The IUPAC name of 2-[[3-[4-(2,4-difluorophenyl)pyrazolidin-3-yl]piperidin-1-yl]methyl]-5-methoxyphenol (CID 74802815) is 2-[[3-[4-(2,4-difluorophenyl)pyrazolidin-3-yl]piperidin-1-yl]methyl]-5-methoxyphenol.
What is the SMILES notation for 2-[[3-[4-(2,4-difluorophenyl)pyrazolidin-3-yl]piperidin-1-yl]methyl]-5-methoxyphenol?
The canonical SMILES for 2-[[3-[4-(2,4-difluorophenyl)pyrazolidin-3-yl]piperidin-1-yl]methyl]-5-methoxyphenol is COc1ccc(CN2CCCC(C3NNCC3c3ccc(F)cc3F)C2)c(O)c1.
What is the InChIKey of 2-[[3-[4-(2,4-difluorophenyl)pyrazolidin-3-yl]piperidin-1-yl]methyl]-5-methoxyphenol?
The InChIKey is GCVHPRSQFZVNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N3O2/c1-29-17-6-4-14(21(28)10-17)12-27-8-2-3-15(13-27)22-19(11-25-26-22)18-7-5-16(23)9-20(18)24/h4-7,9-10,15,19,22,25-26,28H,2-3,8,11-13H2,1H3.
What are the key properties of 2-[[3-[4-(2,4-difluorophenyl)pyrazolidin-3-yl]piperidin-1-yl]methyl]-5-methoxyphenol?
2-[[3-[4-(2,4-difluorophenyl)pyrazolidin-3-yl]piperidin-1-yl]methyl]-5-methoxyphenol has a molecular weight of 403.47 g/mol, XLogP of 3.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-(2,4-difluorophenyl)pyrazolidin-3-yl]piperidin-1-yl]methyl]-5-methoxyphenol is sourced from PubChem (CID 74802815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).