ethyl 3-[(2-fluorophenyl)methyl]-1-(2-methylimidazo[1,2-a]pyrimidine-3-carbonyl)piperidine-3-carboxylate

C23H25FN4O3 — CID 45209639

IUPACethyl 3-[(2-fluorophenyl)methyl]-1-(2-methylimidazo[1,2-a]pyrimidine-3-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2F)CCCN(C(=O)c2c(C)nc3ncccn23)C1
InChIInChI=1S/C23H25FN4O3/c1-3-31-21(30)23(14-17-8-4-5-9-18(17)24)10-6-12-27(15-23)20(29)19-16(2)26-22-25-11-7-13-28(19)22/h4-5,7-9,11,13H,3,6,10,12,14-15H2,1-2H3
InChIKeyVINDVLPESFBPLD-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.21
Rot. Bonds5

About ethyl 3-[(2-fluorophenyl)methyl]-1-(2-methylimidazo[1,2-a]pyrimidine-3-carbonyl)piperidine-3-carboxylate

ethyl 3-[(2-fluorophenyl)methyl]-1-(2-methylimidazo[1,2-a]pyrimidine-3-carbonyl)piperidine-3-carboxylate (PubChem CID 45209639) has the molecular formula C23H25FN4O3 and a molecular weight of 424.48 g/mol. Its IUPAC name is ethyl 3-[(2-fluorophenyl)methyl]-1-(2-methylimidazo[1,2-a]pyrimidine-3-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2-fluorophenyl)methyl]-1-(2-methylimidazo[1,2-a]pyrimidine-3-carbonyl)piperidine-3-carboxylate
PubChem CID45209639
Molecular FormulaC23H25FN4O3
Molecular Weight424.48 g/mol
Exact Mass424.19
IUPAC Nameethyl 3-[(2-fluorophenyl)methyl]-1-(2-methylimidazo[1,2-a]pyrimidine-3-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2F)CCCN(C(=O)c2c(C)nc3ncccn23)C1
InChIInChI=1S/C23H25FN4O3/c1-3-31-21(30)23(14-17-8-4-5-9-18(17)24)10-6-12-27(15-23)20(29)19-16(2)26-22-25-11-7-13-28(19)22/h4-5,7-9,11,13H,3,6,10,12,14-15H2,1-2H3
InChIKeyVINDVLPESFBPLD-UHFFFAOYSA-N
XLogP3.21
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidine-3-carboxylate
CID 42594729
ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidine-3-carboxylate
CID 42594730
ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxylate
CID 25381757
ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(2-methoxyacetyl)piperidine-3-carboxylate
CID 42466063
ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(2-imidazol-1-ylacetyl)piperidine-3-carboxylate
CID 42095294
ethyl (3R)-1-but-3-enoyl-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate
CID 25365354
ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(3-methoxypropanoyl)piperidine-3-carboxylate
CID 42346729
ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidine-3-carboxylate
CID 25384143
ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate
CID 42286753
ethyl 3-[(2-fluorophenyl)methyl]-1-[4-(2-oxopyrrolidin-1-yl)butanoyl]piperidine-3-carboxylate
CID 45202817
ethyl 3-[(2,4-difluorophenyl)methyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-3-carboxylate
CID 45204834
ethyl (3R)-1-[(2-fluorophenyl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 42564543

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-fluorophenyl)methyl]-1-(2-methylimidazo[1,2-a]pyrimidine-3-carbonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 3-[(2-fluorophenyl)methyl]-1-(2-methylimidazo[1,2-a]pyrimidine-3-carbonyl)piperidine-3-carboxylate (CID 45209639) is ethyl 3-[(2-fluorophenyl)methyl]-1-(2-methylimidazo[1,2-a]pyrimidine-3-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-[(2-fluorophenyl)methyl]-1-(2-methylimidazo[1,2-a]pyrimidine-3-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 3-[(2-fluorophenyl)methyl]-1-(2-methylimidazo[1,2-a]pyrimidine-3-carbonyl)piperidine-3-carboxylate is CCOC(=O)C1(Cc2ccccc2F)CCCN(C(=O)c2c(C)nc3ncccn23)C1.
What is the InChIKey of ethyl 3-[(2-fluorophenyl)methyl]-1-(2-methylimidazo[1,2-a]pyrimidine-3-carbonyl)piperidine-3-carboxylate?
The InChIKey is VINDVLPESFBPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3/c1-3-31-21(30)23(14-17-8-4-5-9-18(17)24)10-6-12-27(15-23)20(29)19-16(2)26-22-25-11-7-13-28(19)22/h4-5,7-9,11,13H,3,6,10,12,14-15H2,1-2H3.
What are the key properties of ethyl 3-[(2-fluorophenyl)methyl]-1-(2-methylimidazo[1,2-a]pyrimidine-3-carbonyl)piperidine-3-carboxylate?
ethyl 3-[(2-fluorophenyl)methyl]-1-(2-methylimidazo[1,2-a]pyrimidine-3-carbonyl)piperidine-3-carboxylate has a molecular weight of 424.48 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-fluorophenyl)methyl]-1-(2-methylimidazo[1,2-a]pyrimidine-3-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 45209639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).