3-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]-4-methylbenzoic acid

C23H25FN2O4 — CID 87920589

IUPAC3-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1OCN1C[C@@H](C)N(Cc2ccc(F)cc2)C(=C=O)[C@@H]1C
InChIInChI=1S/C23H25FN2O4/c1-15-4-7-19(23(28)29)10-22(15)30-14-25-11-16(2)26(21(13-27)17(25)3)12-18-5-8-20(24)9-6-18/h4-10,16-17H,11-12,14H2,1-3H3,(H,28,29)/t16-,17+/m1/s1
InChIKeyJMWUCHPSFITPNH-SJORKVTESA-N
MW412.46 g/mol
LogP3.48
Rot. Bonds6

About 3-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]-4-methylbenzoic acid

3-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]-4-methylbenzoic acid (PubChem CID 87920589) has the molecular formula C23H25FN2O4 and a molecular weight of 412.46 g/mol. Its IUPAC name is 3-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]-4-methylbenzoic acid
PubChem CID87920589
Molecular FormulaC23H25FN2O4
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Name3-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1OCN1C[C@@H](C)N(Cc2ccc(F)cc2)C(=C=O)[C@@H]1C
InChIInChI=1S/C23H25FN2O4/c1-15-4-7-19(23(28)29)10-22(15)30-14-25-11-16(2)26(21(13-27)17(25)3)12-18-5-8-20(24)9-6-18/h4-10,16-17H,11-12,14H2,1-3H3,(H,28,29)/t16-,17+/m1/s1
InChIKeyJMWUCHPSFITPNH-SJORKVTESA-N
XLogP3.48
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]-4-methylbenzoic acid?
The IUPAC name of 3-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]-4-methylbenzoic acid (CID 87920589) is 3-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]-4-methylbenzoic acid?
The canonical SMILES for 3-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1OCN1C[C@@H](C)N(Cc2ccc(F)cc2)C(=C=O)[C@@H]1C.
What is the InChIKey of 3-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]-4-methylbenzoic acid?
The InChIKey is JMWUCHPSFITPNH-SJORKVTESA-N. The full InChI is InChI=1S/C23H25FN2O4/c1-15-4-7-19(23(28)29)10-22(15)30-14-25-11-16(2)26(21(13-27)17(25)3)12-18-5-8-20(24)9-6-18/h4-10,16-17H,11-12,14H2,1-3H3,(H,28,29)/t16-,17+/m1/s1.
What are the key properties of 3-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]-4-methylbenzoic acid?
3-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]-4-methylbenzoic acid has a molecular weight of 412.46 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]-4-methylbenzoic acid is sourced from PubChem (CID 87920589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).