2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-5-methylbenzoic acid

C23H27FN2O4 — CID 69297299

IUPAC2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-5-methylbenzoic acid
SMILESCc1ccc(OCC(=O)N2C[C@@H](C)N(Cc3ccc(F)cc3)C[C@@H]2C)c(C(=O)O)c1
InChIInChI=1S/C23H27FN2O4/c1-15-4-9-21(20(10-15)23(28)29)30-14-22(27)26-12-16(2)25(11-17(26)3)13-18-5-7-19(24)8-6-18/h4-10,16-17H,11-14H2,1-3H3,(H,28,29)/t16-,17+/m1/s1
InChIKeyDCTRVWZOERHNFC-SJORKVTESA-N
MW414.48 g/mol
LogP3.33
Rot. Bonds6

About 2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-5-methylbenzoic acid

2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-5-methylbenzoic acid (PubChem CID 69297299) has the molecular formula C23H27FN2O4 and a molecular weight of 414.48 g/mol. Its IUPAC name is 2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-5-methylbenzoic acid
PubChem CID69297299
Molecular FormulaC23H27FN2O4
Molecular Weight414.48 g/mol
Exact Mass414.20
IUPAC Name2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-5-methylbenzoic acid
SMILESCc1ccc(OCC(=O)N2C[C@@H](C)N(Cc3ccc(F)cc3)C[C@@H]2C)c(C(=O)O)c1
InChIInChI=1S/C23H27FN2O4/c1-15-4-9-21(20(10-15)23(28)29)30-14-22(27)26-12-16(2)25(11-17(26)3)13-18-5-7-19(24)8-6-18/h4-10,16-17H,11-14H2,1-3H3,(H,28,29)/t16-,17+/m1/s1
InChIKeyDCTRVWZOERHNFC-SJORKVTESA-N
XLogP3.33
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-5-methylbenzoic acid?
The IUPAC name of 2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-5-methylbenzoic acid (CID 69297299) is 2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-5-methylbenzoic acid.
What is the SMILES notation for 2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-5-methylbenzoic acid?
The canonical SMILES for 2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-5-methylbenzoic acid is Cc1ccc(OCC(=O)N2C[C@@H](C)N(Cc3ccc(F)cc3)C[C@@H]2C)c(C(=O)O)c1.
What is the InChIKey of 2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-5-methylbenzoic acid?
The InChIKey is DCTRVWZOERHNFC-SJORKVTESA-N. The full InChI is InChI=1S/C23H27FN2O4/c1-15-4-9-21(20(10-15)23(28)29)30-14-22(27)26-12-16(2)25(11-17(26)3)13-18-5-7-19(24)8-6-18/h4-10,16-17H,11-14H2,1-3H3,(H,28,29)/t16-,17+/m1/s1.
What are the key properties of 2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-5-methylbenzoic acid?
2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-5-methylbenzoic acid has a molecular weight of 414.48 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-5-methylbenzoic acid is sourced from PubChem (CID 69297299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).