2-[4-[(3,5-difluorophenyl)methyl]-3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetic acid

C18H18F2N2O3S — CID 110284274

IUPAC2-[4-[(3,5-difluorophenyl)methyl]-3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetic acid
SMILESO=C(O)CC1C(=O)N(Cc2cc(F)cc(F)c2)CCN1Cc1cccs1
InChIInChI=1S/C18H18F2N2O3S/c19-13-6-12(7-14(20)8-13)10-22-4-3-21(11-15-2-1-5-26-15)16(18(22)25)9-17(23)24/h1-2,5-8,16H,3-4,9-11H2,(H,23,24)
InChIKeyPTVVIODRFMIDGP-UHFFFAOYSA-N
MW380.42 g/mol
LogP2.71
Rot. Bonds6

About 2-[4-[(3,5-difluorophenyl)methyl]-3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetic acid

2-[4-[(3,5-difluorophenyl)methyl]-3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetic acid (PubChem CID 110284274) has the molecular formula C18H18F2N2O3S and a molecular weight of 380.42 g/mol. Its IUPAC name is 2-[4-[(3,5-difluorophenyl)methyl]-3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3,5-difluorophenyl)methyl]-3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetic acid
PubChem CID110284274
Molecular FormulaC18H18F2N2O3S
Molecular Weight380.42 g/mol
Exact Mass380.10
IUPAC Name2-[4-[(3,5-difluorophenyl)methyl]-3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetic acid
SMILESO=C(O)CC1C(=O)N(Cc2cc(F)cc(F)c2)CCN1Cc1cccs1
InChIInChI=1S/C18H18F2N2O3S/c19-13-6-12(7-14(20)8-13)10-22-4-3-21(11-15-2-1-5-26-15)16(18(22)25)9-17(23)24/h1-2,5-8,16H,3-4,9-11H2,(H,23,24)
InChIKeyPTVVIODRFMIDGP-UHFFFAOYSA-N
XLogP2.71
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(3,5-difluorophenyl)methyl]-3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetic acid with MolForge

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Related Compounds

3-[4-(3-Phenyl-2-propen-1-yl)-1-piperazinyl]-1-(2-thienylmethyl)-2,5-pyrrolidinedione
CID 5741945
ethyl 4-[[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-prop-2-enylamino]-4-oxobutanoate
CID 3942147
ethyl 4-[[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-(3-methoxypropyl)amino]-4-oxobutanoate
CID 4019525
2-[1-(4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[(5-methyl-2-thienyl)methyl]acetamide
CID 45199245
N-(3,5-difluorobenzyl)-2-[3-oxo-1-(2-thienylmethyl)-2-piperazinyl]acetamide
CID 45240837
ethyl 4-[4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]-4-oxobutanoate
CID 46078248
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-fluorophenyl)-N,N-bis(3-hydroxypropyl)acetamide
CID 52939098
4-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4-oxobutanoic acid
CID 141618955
4-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4-oxobutanoic acid
CID 141618956
Ethyl 2-[1-[(4-fluorophenyl)methyl]-4-(thiophen-2-ylmethyl)piperazin-2-yl]acetate
CID 158847434
4-[(2R,5R)-4-[2-[[(E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-2-methyl-5-thiophen-2-ylpiperazin-1-yl]butanoic acid
CID 178431170
4-[Benzyl(thiophen-2-ylmethyl)amino]-4-oxobutanoic acid
CID 3726794

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,5-difluorophenyl)methyl]-3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetic acid?
The IUPAC name of 2-[4-[(3,5-difluorophenyl)methyl]-3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetic acid (CID 110284274) is 2-[4-[(3,5-difluorophenyl)methyl]-3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[(3,5-difluorophenyl)methyl]-3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetic acid?
The canonical SMILES for 2-[4-[(3,5-difluorophenyl)methyl]-3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetic acid is O=C(O)CC1C(=O)N(Cc2cc(F)cc(F)c2)CCN1Cc1cccs1.
What is the InChIKey of 2-[4-[(3,5-difluorophenyl)methyl]-3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetic acid?
The InChIKey is PTVVIODRFMIDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O3S/c19-13-6-12(7-14(20)8-13)10-22-4-3-21(11-15-2-1-5-26-15)16(18(22)25)9-17(23)24/h1-2,5-8,16H,3-4,9-11H2,(H,23,24).
What are the key properties of 2-[4-[(3,5-difluorophenyl)methyl]-3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetic acid?
2-[4-[(3,5-difluorophenyl)methyl]-3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetic acid has a molecular weight of 380.42 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,5-difluorophenyl)methyl]-3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetic acid is sourced from PubChem (CID 110284274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).