methyl 2-[4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-1-yl]-5-methylbenzoate

C27H35FN2O2 — CID 69259879

IUPACmethyl 2-[4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-1-yl]-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1N1CCC(CN2CCC(Cc3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C27H35FN2O2/c1-20-3-8-26(25(17-20)27(31)32-2)30-15-11-23(12-16-30)19-29-13-9-22(10-14-29)18-21-4-6-24(28)7-5-21/h3-8,17,22-23H,9-16,18-19H2,1-2H3
InChIKeyXDLNJWPMZMYOKN-UHFFFAOYSA-N
MW438.59 g/mol
LogP5.09
Rot. Bonds6

About methyl 2-[4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-1-yl]-5-methylbenzoate

methyl 2-[4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-1-yl]-5-methylbenzoate (PubChem CID 69259879) has the molecular formula C27H35FN2O2 and a molecular weight of 438.59 g/mol. Its IUPAC name is methyl 2-[4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-1-yl]-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-1-yl]-5-methylbenzoate
PubChem CID69259879
Molecular FormulaC27H35FN2O2
Molecular Weight438.59 g/mol
Exact Mass438.27
IUPAC Namemethyl 2-[4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-1-yl]-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1N1CCC(CN2CCC(Cc3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C27H35FN2O2/c1-20-3-8-26(25(17-20)27(31)32-2)30-15-11-23(12-16-30)19-29-13-9-22(10-14-29)18-21-4-6-24(28)7-5-21/h3-8,17,22-23H,9-16,18-19H2,1-2H3
InChIKeyXDLNJWPMZMYOKN-UHFFFAOYSA-N
XLogP5.09
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.59
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-1-yl]-5-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(cyclohexylmethyl)-4-[(4-fluorophenyl)methyl]piperidine;ethane
CID 142001258
4-[(4-fluorophenyl)methyl]-1-(piperidin-4-ylmethyl)piperidine;hydrochloride
CID 119931258
(5S)-3-(4-fluorophenyl)-5-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazolidin-2-one;(5S)-5-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,3-oxazolidin-2-one;(5S)-5-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(4-methylphenyl)-1,3-oxazolidin-2-one
CID 158131550
2-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-N,N-dimethylacetamide
CID 154807730
5-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-methylpiperidin-2-one
CID 138810002
methyl 5-[(4-fluorophenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 2997066
N-[7-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-2-fluoro-5-methylbenzamide
CID 175911995
methyl 2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]acetate
CID 17221672
2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-(2-methylpropanoylamino)benzamide
CID 4587534
methyl N-[(2S)-1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 97187729
4-[(4-fluorophenyl)methyl]-1-(pyrrolidin-3-ylmethyl)piperidine
CID 54174979
2-(4-aminopiperidin-1-yl)-5-methylbenzoic acid
CID 55082978

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-1-yl]-5-methylbenzoate?
The IUPAC name of methyl 2-[4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-1-yl]-5-methylbenzoate (CID 69259879) is methyl 2-[4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-1-yl]-5-methylbenzoate.
What is the SMILES notation for methyl 2-[4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-1-yl]-5-methylbenzoate?
The canonical SMILES for methyl 2-[4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-1-yl]-5-methylbenzoate is COC(=O)c1cc(C)ccc1N1CCC(CN2CCC(Cc3ccc(F)cc3)CC2)CC1.
What is the InChIKey of methyl 2-[4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-1-yl]-5-methylbenzoate?
The InChIKey is XDLNJWPMZMYOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN2O2/c1-20-3-8-26(25(17-20)27(31)32-2)30-15-11-23(12-16-30)19-29-13-9-22(10-14-29)18-21-4-6-24(28)7-5-21/h3-8,17,22-23H,9-16,18-19H2,1-2H3.
What are the key properties of methyl 2-[4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-1-yl]-5-methylbenzoate?
methyl 2-[4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-1-yl]-5-methylbenzoate has a molecular weight of 438.59 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-1-yl]-5-methylbenzoate is sourced from PubChem (CID 69259879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).