ethyl 1-[(4-fluorophenyl)carbamoyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate

C23H27FN2O4 — CID 45169065

IUPACethyl 1-[(4-fluorophenyl)carbamoyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(OC)c2)CCCN(C(=O)Nc2ccc(F)cc2)C1
InChIInChI=1S/C23H27FN2O4/c1-3-30-21(27)23(15-17-6-4-7-20(14-17)29-2)12-5-13-26(16-23)22(28)25-19-10-8-18(24)9-11-19/h4,6-11,14H,3,5,12-13,15-16H2,1-2H3,(H,25,28)
InChIKeyUKFUCMZMSAYBHA-UHFFFAOYSA-N
MW414.48 g/mol
LogP4.25
Rot. Bonds6

About ethyl 1-[(4-fluorophenyl)carbamoyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate

ethyl 1-[(4-fluorophenyl)carbamoyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate (PubChem CID 45169065) has the molecular formula C23H27FN2O4 and a molecular weight of 414.48 g/mol. Its IUPAC name is ethyl 1-[(4-fluorophenyl)carbamoyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-fluorophenyl)carbamoyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
PubChem CID45169065
Molecular FormulaC23H27FN2O4
Molecular Weight414.48 g/mol
Exact Mass414.20
IUPAC Nameethyl 1-[(4-fluorophenyl)carbamoyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(OC)c2)CCCN(C(=O)Nc2ccc(F)cc2)C1
InChIInChI=1S/C23H27FN2O4/c1-3-30-21(27)23(15-17-6-4-7-20(14-17)29-2)12-5-13-26(16-23)22(28)25-19-10-8-18(24)9-11-19/h4,6-11,14H,3,5,12-13,15-16H2,1-2H3,(H,25,28)
InChIKeyUKFUCMZMSAYBHA-UHFFFAOYSA-N
XLogP4.25
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-fluorophenyl)-3-(2-methoxybenzoyl)-1-piperidinecarboxamide
CID 16188690
3-(3-(Biphenyl-4-yl)-1-(4-(trifluoromethoxy)phenylcarbamoyl)piperidin-3-yl)propanoic acid
CID 42646202
1-(4-fluorophenyl)-6'-methoxy-1'-methyl-2',4'-dihydro-1H,1'H-spiro[pyrimidine-5,3'-quinoline]-2,4,6(3H)-trione
CID 667009
Ethyl 4-({[4-(3-methoxyphenyl)-1-piperazinyl]carbonyl}amino)benzoate
CID 2212346
Ethyl 1-{3-[(4-methoxyphenyl)amino]-3-oxopropyl}-4-phenylpiperidine-4-carboxylate
CID 1124472
Piperidine-1,3-dicarboxylic acid 3-(4-fluoro-benzylamide) 1-[(3-methoxy-phenyl)-amide]
CID 3222830
Ethyl 1-[(4-phenylmethoxyphenyl)carbamoyl]piperidine-4-carboxylate
CID 2813589
Ethyl 6-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-4-(4-methoxyphenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 16020701
US11795169, Example 22
CID 169489805
Ethyl 2-(4-{[(1-acetylpiperidin-4-YL)[(4-methoxyphenyl)methyl]carbamoyl]amino}phenyl)acetate
CID 16020862
Ethyl 1-[4-(acetylamino)benzyl]-3-(3-methoxybenzyl)-3-piperidinecarboxylate
CID 16191055
Ethyl 1-[(1,3-benzodioxol-5-ylamino)carbonyl]-3-(2,4-difluorobenzyl)-3-piperidinecarboxylate
CID 45170732

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-fluorophenyl)carbamoyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[(4-fluorophenyl)carbamoyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate (CID 45169065) is ethyl 1-[(4-fluorophenyl)carbamoyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(4-fluorophenyl)carbamoyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(4-fluorophenyl)carbamoyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate is CCOC(=O)C1(Cc2cccc(OC)c2)CCCN(C(=O)Nc2ccc(F)cc2)C1.
What is the InChIKey of ethyl 1-[(4-fluorophenyl)carbamoyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate?
The InChIKey is UKFUCMZMSAYBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O4/c1-3-30-21(27)23(15-17-6-4-7-20(14-17)29-2)12-5-13-26(16-23)22(28)25-19-10-8-18(24)9-11-19/h4,6-11,14H,3,5,12-13,15-16H2,1-2H3,(H,25,28).
What are the key properties of ethyl 1-[(4-fluorophenyl)carbamoyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate?
ethyl 1-[(4-fluorophenyl)carbamoyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate has a molecular weight of 414.48 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-fluorophenyl)carbamoyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 45169065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).