methyl 4-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-methylcarbamoyl]benzoate

C22H25FN2O3 — CID 23723538

IUPACmethyl 4-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-methylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N(C)C2CCCN(Cc3ccccc3F)C2)cc1
InChIInChI=1S/C22H25FN2O3/c1-24(21(26)16-9-11-17(12-10-16)22(27)28-2)19-7-5-13-25(15-19)14-18-6-3-4-8-20(18)23/h3-4,6,8-12,19H,5,7,13-15H2,1-2H3
InChIKeyPKUFDQQSAMGBMR-UHFFFAOYSA-N
MW384.45 g/mol
LogP3.35
Rot. Bonds5

About methyl 4-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-methylcarbamoyl]benzoate

methyl 4-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-methylcarbamoyl]benzoate (PubChem CID 23723538) has the molecular formula C22H25FN2O3 and a molecular weight of 384.45 g/mol. Its IUPAC name is methyl 4-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-methylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-methylcarbamoyl]benzoate
PubChem CID23723538
Molecular FormulaC22H25FN2O3
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC Namemethyl 4-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-methylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N(C)C2CCCN(Cc3ccccc3F)C2)cc1
InChIInChI=1S/C22H25FN2O3/c1-24(21(26)16-9-11-17(12-10-16)22(27)28-2)19-7-5-13-25(15-19)14-18-6-3-4-8-20(18)23/h3-4,6,8-12,19H,5,7,13-15H2,1-2H3
InChIKeyPKUFDQQSAMGBMR-UHFFFAOYSA-N
XLogP3.35
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-methylcarbamoyl]benzoate with MolForge

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Related Compounds

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CID 782306
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 2,6-difluorobenzoate
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4-(Phenyl-piperazin-1-yl-methyl)-benzoic acid methyl ester
CID 10804905
4-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzoic acid
CID 11854301
N-[1-(3,3-diphenylpropyl)-4-piperidinyl]-N-methyl-4-methoxycarbonylphenylacetamide
CID 44392103
Methyl 4-((4-methylpiperazin-1-yl)methyl)benzoate
CID 782222
Methyl 4-{[(4-benzyl-1-piperazinyl)imino]methyl}benzoate
CID 5342713
Methyl 4-({[4-(4-methylbenzyl)-1-piperazinyl]imino}methyl)benzoate
CID 5509562
Methyl 4-{2-cyano-2-[(1-phenylethyl)carbamoyl]eth-1-en-1-yl}benzoate
CID 6022215
methyl 4-[(2R,5S)-2,5-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzoate
CID 10432041
Methyl 4-{[4-(4-fluorobenzyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}benzoate
CID 16187214

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-methylcarbamoyl]benzoate?
The IUPAC name of methyl 4-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-methylcarbamoyl]benzoate (CID 23723538) is methyl 4-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-methylcarbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-methylcarbamoyl]benzoate?
The canonical SMILES for methyl 4-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-methylcarbamoyl]benzoate is COC(=O)c1ccc(C(=O)N(C)C2CCCN(Cc3ccccc3F)C2)cc1.
What is the InChIKey of methyl 4-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-methylcarbamoyl]benzoate?
The InChIKey is PKUFDQQSAMGBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O3/c1-24(21(26)16-9-11-17(12-10-16)22(27)28-2)19-7-5-13-25(15-19)14-18-6-3-4-8-20(18)23/h3-4,6,8-12,19H,5,7,13-15H2,1-2H3.
What are the key properties of methyl 4-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-methylcarbamoyl]benzoate?
methyl 4-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-methylcarbamoyl]benzoate has a molecular weight of 384.45 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-methylcarbamoyl]benzoate is sourced from PubChem (CID 23723538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).