ethane;ethyl 2-[[1-[(3-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate

C27H32FN5O3 — CID 144829105

IUPACethane;ethyl 2-[[1-[(3-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate
SMILESCC.CCOC(=O)c1cnc(NC2(c3ccccc3)CCN(C(=O)Nc3cccc(F)c3)CC2)nc1
InChIInChI=1S/C25H26FN5O3.C2H6/c1-2-34-22(32)18-16-27-23(28-17-18)30-25(19-7-4-3-5-8-19)11-13-31(14-12-25)24(33)29-21-10-6-9-20(26)15-21;1-2/h3-10,15-17H,2,11-14H2,1H3,(H,29,33)(H,27,28,30);1-2H3
InChIKeyPSNODSSJTGUIFL-UHFFFAOYSA-N
MW493.58 g/mol
LogP5.45
Rot. Bonds6

About ethane;ethyl 2-[[1-[(3-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate

ethane;ethyl 2-[[1-[(3-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate (PubChem CID 144829105) has the molecular formula C27H32FN5O3 and a molecular weight of 493.58 g/mol. Its IUPAC name is ethane;ethyl 2-[[1-[(3-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 2-[[1-[(3-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate
PubChem CID144829105
Molecular FormulaC27H32FN5O3
Molecular Weight493.58 g/mol
Exact Mass493.25
IUPAC Nameethane;ethyl 2-[[1-[(3-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate
SMILESCC.CCOC(=O)c1cnc(NC2(c3ccccc3)CCN(C(=O)Nc3cccc(F)c3)CC2)nc1
InChIInChI=1S/C25H26FN5O3.C2H6/c1-2-34-22(32)18-16-27-23(28-17-18)30-25(19-7-4-3-5-8-19)11-13-31(14-12-25)24(33)29-21-10-6-9-20(26)15-21;1-2/h3-10,15-17H,2,11-14H2,1H3,(H,29,33)(H,27,28,30);1-2H3
InChIKeyPSNODSSJTGUIFL-UHFFFAOYSA-N
XLogP5.45
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.58
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[1-[(3-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate
CID 118016643
ethyl 2-[(1-acetyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxylate
CID 118016639
ethyl 2-[(1-phenylcyclopropyl)amino]pyrimidine-5-carboxylate;molecular hydrogen
CID 145295764
ethyl 2-[[1-[2-(1H-indol-3-yl)acetyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate
CID 118016596
ethane;ethyl 2-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]amino]pyrimidine-5-carboxylate
CID 145295737
ethane;ethyl 2-[[1-(2,3-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate
CID 145295552
N-hydroxy-2-[[1-(methylcarbamoyl)-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxamide
CID 118005584
ethyl 3-[[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidine-1-carbonyl]amino]benzoate
CID 23071766
3-ethyl-1-[(3-fluorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63145789
N-(3-fluorophenyl)-4-hydroxy-4-pyridin-3-ylpiperidine-1-carboxamide
CID 1446453
ethyl 2-[[1-[4-(1-benzoyloxy-3,6-dihydro-2H-pyridin-4-yl)phenyl]cyclobutyl]amino]pyrimidine-5-carboxylate
CID 147620478
N-(3-fluorophenyl)-4-hydroxy-4-pentylpiperidine-1-carboxamide
CID 23071817

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-[[1-[(3-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate?
The IUPAC name of ethane;ethyl 2-[[1-[(3-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate (CID 144829105) is ethane;ethyl 2-[[1-[(3-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethane;ethyl 2-[[1-[(3-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate?
The canonical SMILES for ethane;ethyl 2-[[1-[(3-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate is CC.CCOC(=O)c1cnc(NC2(c3ccccc3)CCN(C(=O)Nc3cccc(F)c3)CC2)nc1.
What is the InChIKey of ethane;ethyl 2-[[1-[(3-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate?
The InChIKey is PSNODSSJTGUIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O3.C2H6/c1-2-34-22(32)18-16-27-23(28-17-18)30-25(19-7-4-3-5-8-19)11-13-31(14-12-25)24(33)29-21-10-6-9-20(26)15-21;1-2/h3-10,15-17H,2,11-14H2,1H3,(H,29,33)(H,27,28,30);1-2H3.
What are the key properties of ethane;ethyl 2-[[1-[(3-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate?
ethane;ethyl 2-[[1-[(3-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate has a molecular weight of 493.58 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-[[1-[(3-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 144829105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).