methyl 4-[[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate

C22H25F2NO3 — CID 23723317

IUPACmethyl 4-[[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCCC(CO)(Cc3ccc(F)cc3F)C2)cc1
InChIInChI=1S/C22H25F2NO3/c1-28-21(27)17-5-3-16(4-6-17)13-25-10-2-9-22(14-25,15-26)12-18-7-8-19(23)11-20(18)24/h3-8,11,26H,2,9-10,12-15H2,1H3
InChIKeySRVPZHFCDPHABG-UHFFFAOYSA-N
MW389.44 g/mol
LogP3.57
Rot. Bonds6

About methyl 4-[[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate

methyl 4-[[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate (PubChem CID 23723317) has the molecular formula C22H25F2NO3 and a molecular weight of 389.44 g/mol. Its IUPAC name is methyl 4-[[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate
PubChem CID23723317
Molecular FormulaC22H25F2NO3
Molecular Weight389.44 g/mol
Exact Mass389.18
IUPAC Namemethyl 4-[[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCCC(CO)(Cc3ccc(F)cc3F)C2)cc1
InChIInChI=1S/C22H25F2NO3/c1-28-21(27)17-5-3-16(4-6-17)13-25-10-2-9-22(14-25,15-26)12-18-7-8-19(23)11-20(18)24/h3-8,11,26H,2,9-10,12-15H2,1H3
InChIKeySRVPZHFCDPHABG-UHFFFAOYSA-N
XLogP3.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate with MolForge

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Related Compounds

4-[4-(2-Benzhydryloxy-ethyl)-piperidin-1-ylmethyl]-benzoic acid methyl ester
CID 11144726
Methyl 4-{[4-(4-fluorobenzyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}benzoate
CID 16187214
Ethyl 1-[4-(methoxycarbonyl)benzyl]-4-(2-methoxyethyl)-4-piperidinecarboxylate
CID 16188184
Methyl 4-{[3-(2-hydroxyethyl)-4-isopropylpiperazin-1-yl]methyl}benzoate
CID 16188566
Methyl 4-{[3-(2-hydroxyethyl)-4-(2-phenylethyl)-1-piperazinyl]methyl}benzoate
CID 16190140
Methyl 4-{[3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl}benzoate
CID 16190943
Methyl 4-{[3-(2-hydroxyethyl)-4-(3-phenylpropyl)-1-piperazinyl]methyl}benzoate
CID 16191516
Methyl 4-{[3-(2-fluorobenzyl)-3-(hydroxymethyl)-1-piperidinyl]methyl}benzoate
CID 23723407
4-[(4-Allyl-piperazin-1-yl)-phenyl-methyl]-benzoic acid methyl ester
CID 44275566
Methyl 4-[(1-benzylpiperidin-4-yl)methoxymethyl]benzoate;hydrate;hydrochloride
CID 45262166
Methyl 4-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]benzoate;hydrochloride
CID 45265138
Methyl 4-{[3-(2-hydroxyethyl)-4-isobutyl-1-piperazinyl]methyl}benzoate
CID 16190855

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate (CID 23723317) is methyl 4-[[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCCC(CO)(Cc3ccc(F)cc3F)C2)cc1.
What is the InChIKey of methyl 4-[[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate?
The InChIKey is SRVPZHFCDPHABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2NO3/c1-28-21(27)17-5-3-16(4-6-17)13-25-10-2-9-22(14-25,15-26)12-18-7-8-19(23)11-20(18)24/h3-8,11,26H,2,9-10,12-15H2,1H3.
What are the key properties of methyl 4-[[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate?
methyl 4-[[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate has a molecular weight of 389.44 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 23723317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).