[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate

C23H23FN4O3S — CID 55999509

IUPAC[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(c2ncccn2)CC1)NC(c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C23H23FN4O3S/c24-18-6-4-16(5-7-18)21(19-3-1-14-32-19)27-20(29)15-31-22(30)17-8-12-28(13-9-17)23-25-10-2-11-26-23/h1-7,10-11,14,17,21H,8-9,12-13,15H2,(H,27,29)
InChIKeyYYQNAQWHNCOEPB-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.34
Rot. Bonds7

About [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate

[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate (PubChem CID 55999509) has the molecular formula C23H23FN4O3S and a molecular weight of 454.53 g/mol. Its IUPAC name is [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
PubChem CID55999509
Molecular FormulaC23H23FN4O3S
Molecular Weight454.53 g/mol
Exact Mass454.15
IUPAC Name[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(c2ncccn2)CC1)NC(c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C23H23FN4O3S/c24-18-6-4-16(5-7-18)21(19-3-1-14-32-19)27-20(29)15-31-22(30)17-8-12-28(13-9-17)23-25-10-2-11-26-23/h1-7,10-11,14,17,21H,8-9,12-13,15H2,(H,27,29)
InChIKeyYYQNAQWHNCOEPB-UHFFFAOYSA-N
XLogP3.34
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate with MolForge

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Related Compounds

methyl 1-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8754723
[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-oxopentanoate
CID 9199170
[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55999654
1-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
CID 55575073
[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate
CID 46684776
[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-methylbut-2-enoate
CID 9290917
[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8588237
N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-pyridin-2-ylsulfanylacetamide
CID 9347590
[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8845501
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-1-prop-2-ynylpiperidine-4-carboxamide
CID 55987080
2-(3,5-dimethylphenoxy)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 41442393
N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[(2S)-2-methylpiperidin-1-yl]acetamide
CID 8623450

Frequently Asked Questions

What is the IUPAC name of [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate?
The IUPAC name of [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate (CID 55999509) is [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate.
What is the SMILES notation for [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate?
The canonical SMILES for [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate is O=C(COC(=O)C1CCN(c2ncccn2)CC1)NC(c1ccc(F)cc1)c1cccs1.
What is the InChIKey of [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate?
The InChIKey is YYQNAQWHNCOEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3S/c24-18-6-4-16(5-7-18)21(19-3-1-14-32-19)27-20(29)15-31-22(30)17-8-12-28(13-9-17)23-25-10-2-11-26-23/h1-7,10-11,14,17,21H,8-9,12-13,15H2,(H,27,29).
What are the key properties of [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate?
[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate has a molecular weight of 454.53 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate is sourced from PubChem (CID 55999509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).