2-[4-[(3,5-difluorophenyl)methyl]-1-(naphthalene-1-carbonyl)-3-oxopiperazin-2-yl]acetic acid

C24H20F2N2O4 — CID 110284445

IUPAC2-[4-[(3,5-difluorophenyl)methyl]-1-(naphthalene-1-carbonyl)-3-oxopiperazin-2-yl]acetic acid
SMILESO=C(O)CC1C(=O)N(Cc2cc(F)cc(F)c2)CCN1C(=O)c1cccc2ccccc12
InChIInChI=1S/C24H20F2N2O4/c25-17-10-15(11-18(26)12-17)14-27-8-9-28(21(24(27)32)13-22(29)30)23(31)20-7-3-5-16-4-1-2-6-19(16)20/h1-7,10-12,21H,8-9,13-14H2,(H,29,30)
InChIKeyXQSKCRBBUOJMKG-UHFFFAOYSA-N
MW438.43 g/mol
LogP3.45
Rot. Bonds5

About 2-[4-[(3,5-difluorophenyl)methyl]-1-(naphthalene-1-carbonyl)-3-oxopiperazin-2-yl]acetic acid

2-[4-[(3,5-difluorophenyl)methyl]-1-(naphthalene-1-carbonyl)-3-oxopiperazin-2-yl]acetic acid (PubChem CID 110284445) has the molecular formula C24H20F2N2O4 and a molecular weight of 438.43 g/mol. Its IUPAC name is 2-[4-[(3,5-difluorophenyl)methyl]-1-(naphthalene-1-carbonyl)-3-oxopiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3,5-difluorophenyl)methyl]-1-(naphthalene-1-carbonyl)-3-oxopiperazin-2-yl]acetic acid
PubChem CID110284445
Molecular FormulaC24H20F2N2O4
Molecular Weight438.43 g/mol
Exact Mass438.14
IUPAC Name2-[4-[(3,5-difluorophenyl)methyl]-1-(naphthalene-1-carbonyl)-3-oxopiperazin-2-yl]acetic acid
SMILESO=C(O)CC1C(=O)N(Cc2cc(F)cc(F)c2)CCN1C(=O)c1cccc2ccccc12
InChIInChI=1S/C24H20F2N2O4/c25-17-10-15(11-18(26)12-17)14-27-8-9-28(21(24(27)32)13-22(29)30)23(31)20-7-3-5-16-4-1-2-6-19(16)20/h1-7,10-12,21H,8-9,13-14H2,(H,29,30)
InChIKeyXQSKCRBBUOJMKG-UHFFFAOYSA-N
XLogP3.45
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,5-difluorophenyl)methyl]-1-(naphthalene-1-carbonyl)-3-oxopiperazin-2-yl]acetic acid?
The IUPAC name of 2-[4-[(3,5-difluorophenyl)methyl]-1-(naphthalene-1-carbonyl)-3-oxopiperazin-2-yl]acetic acid (CID 110284445) is 2-[4-[(3,5-difluorophenyl)methyl]-1-(naphthalene-1-carbonyl)-3-oxopiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[(3,5-difluorophenyl)methyl]-1-(naphthalene-1-carbonyl)-3-oxopiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[4-[(3,5-difluorophenyl)methyl]-1-(naphthalene-1-carbonyl)-3-oxopiperazin-2-yl]acetic acid is O=C(O)CC1C(=O)N(Cc2cc(F)cc(F)c2)CCN1C(=O)c1cccc2ccccc12.
What is the InChIKey of 2-[4-[(3,5-difluorophenyl)methyl]-1-(naphthalene-1-carbonyl)-3-oxopiperazin-2-yl]acetic acid?
The InChIKey is XQSKCRBBUOJMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N2O4/c25-17-10-15(11-18(26)12-17)14-27-8-9-28(21(24(27)32)13-22(29)30)23(31)20-7-3-5-16-4-1-2-6-19(16)20/h1-7,10-12,21H,8-9,13-14H2,(H,29,30).
What are the key properties of 2-[4-[(3,5-difluorophenyl)methyl]-1-(naphthalene-1-carbonyl)-3-oxopiperazin-2-yl]acetic acid?
2-[4-[(3,5-difluorophenyl)methyl]-1-(naphthalene-1-carbonyl)-3-oxopiperazin-2-yl]acetic acid has a molecular weight of 438.43 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,5-difluorophenyl)methyl]-1-(naphthalene-1-carbonyl)-3-oxopiperazin-2-yl]acetic acid is sourced from PubChem (CID 110284445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).