5-[2-(4-fluorophenyl)-6-[(2R)-4-(4-fluorophenyl)-2-methylpiperazine-1-carbonyl]-1-oxoisoquinolin-3-yl]pentanoic acid

C32H31F2N3O4 — CID 90095410

IUPAC5-[2-(4-fluorophenyl)-6-[(2R)-4-(4-fluorophenyl)-2-methylpiperazine-1-carbonyl]-1-oxoisoquinolin-3-yl]pentanoic acid
SMILESC[C@@H]1CN(c2ccc(F)cc2)CCN1C(=O)c1ccc2c(=O)n(-c3ccc(F)cc3)c(CCCCC(=O)O)cc2c1
InChIInChI=1S/C32H31F2N3O4/c1-21-20-35(26-11-7-24(33)8-12-26)16-17-36(21)31(40)22-6-15-29-23(18-22)19-28(4-2-3-5-30(38)39)37(32(29)41)27-13-9-25(34)10-14-27/h6-15,18-19,21H,2-5,16-17,20H2,1H3,(H,38,39)/t21-/m1/s1
InChIKeyYTMWEJHKTHDECR-OAQYLSRUSA-N
MW559.61 g/mol
LogP5.42
Rot. Bonds8

About 5-[2-(4-fluorophenyl)-6-[(2R)-4-(4-fluorophenyl)-2-methylpiperazine-1-carbonyl]-1-oxoisoquinolin-3-yl]pentanoic acid

5-[2-(4-fluorophenyl)-6-[(2R)-4-(4-fluorophenyl)-2-methylpiperazine-1-carbonyl]-1-oxoisoquinolin-3-yl]pentanoic acid (PubChem CID 90095410) has the molecular formula C32H31F2N3O4 and a molecular weight of 559.61 g/mol. Its IUPAC name is 5-[2-(4-fluorophenyl)-6-[(2R)-4-(4-fluorophenyl)-2-methylpiperazine-1-carbonyl]-1-oxoisoquinolin-3-yl]pentanoic acid.

Molecular Properties

Compound Name5-[2-(4-fluorophenyl)-6-[(2R)-4-(4-fluorophenyl)-2-methylpiperazine-1-carbonyl]-1-oxoisoquinolin-3-yl]pentanoic acid
PubChem CID90095410
Molecular FormulaC32H31F2N3O4
Molecular Weight559.61 g/mol
Exact Mass559.23
IUPAC Name5-[2-(4-fluorophenyl)-6-[(2R)-4-(4-fluorophenyl)-2-methylpiperazine-1-carbonyl]-1-oxoisoquinolin-3-yl]pentanoic acid
SMILESC[C@@H]1CN(c2ccc(F)cc2)CCN1C(=O)c1ccc2c(=O)n(-c3ccc(F)cc3)c(CCCCC(=O)O)cc2c1
InChIInChI=1S/C32H31F2N3O4/c1-21-20-35(26-11-7-24(33)8-12-26)16-17-36(21)31(40)22-6-15-29-23(18-22)19-28(4-2-3-5-30(38)39)37(32(29)41)27-13-9-25(34)10-14-27/h6-15,18-19,21H,2-5,16-17,20H2,1H3,(H,38,39)/t21-/m1/s1
InChIKeyYTMWEJHKTHDECR-OAQYLSRUSA-N
XLogP5.42
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.61
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

NF-56-EJ40
CID 138811017
(R)-5-(2-(4-fluorophenyl)-6-((1-(4-fluorophenyl)ethyl)carbamoyl)-1-oxo-1,2-dihydroisoquinolin-3-yl)pentanoic acid
CID 90094257
5-[2-(4-fluorophenyl)-1-oxo-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]isoquinolin-3-yl]pentanoic acid
CID 90095087
[4-(2-Fluorophenyl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 1321088
(3,4-Dimethylphenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 1012371
2-Naphthalenyl-(4-phenyl-1-piperazinyl)methanone
CID 787692
2-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid
CID 71254998
5-[2-(4-fluorophenyl)-6-[(2R)-2-methyl-4-phenylpiperazine-1-carbonyl]-1-oxoisoquinolin-3-yl]pentanoic acid
CID 90095044
5-[2-(4-cyanophenyl)-6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid
CID 90095106
5-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-3-yl]pentanoic acid
CID 90095663
5-[2-(4-fluorophenyl)-1-oxo-6-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)carbamoyl]isoquinolin-3-yl]pentanoic acid
CID 90095975
(R)-5-(6-((6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl)-2-(4-fluorophenyl)-1-oxo-1,2-dihydroisoquinolin-3-yl)pentanoic acid
CID 90096261

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluorophenyl)-6-[(2R)-4-(4-fluorophenyl)-2-methylpiperazine-1-carbonyl]-1-oxoisoquinolin-3-yl]pentanoic acid?
The IUPAC name of 5-[2-(4-fluorophenyl)-6-[(2R)-4-(4-fluorophenyl)-2-methylpiperazine-1-carbonyl]-1-oxoisoquinolin-3-yl]pentanoic acid (CID 90095410) is 5-[2-(4-fluorophenyl)-6-[(2R)-4-(4-fluorophenyl)-2-methylpiperazine-1-carbonyl]-1-oxoisoquinolin-3-yl]pentanoic acid.
What is the SMILES notation for 5-[2-(4-fluorophenyl)-6-[(2R)-4-(4-fluorophenyl)-2-methylpiperazine-1-carbonyl]-1-oxoisoquinolin-3-yl]pentanoic acid?
The canonical SMILES for 5-[2-(4-fluorophenyl)-6-[(2R)-4-(4-fluorophenyl)-2-methylpiperazine-1-carbonyl]-1-oxoisoquinolin-3-yl]pentanoic acid is C[C@@H]1CN(c2ccc(F)cc2)CCN1C(=O)c1ccc2c(=O)n(-c3ccc(F)cc3)c(CCCCC(=O)O)cc2c1.
What is the InChIKey of 5-[2-(4-fluorophenyl)-6-[(2R)-4-(4-fluorophenyl)-2-methylpiperazine-1-carbonyl]-1-oxoisoquinolin-3-yl]pentanoic acid?
The InChIKey is YTMWEJHKTHDECR-OAQYLSRUSA-N. The full InChI is InChI=1S/C32H31F2N3O4/c1-21-20-35(26-11-7-24(33)8-12-26)16-17-36(21)31(40)22-6-15-29-23(18-22)19-28(4-2-3-5-30(38)39)37(32(29)41)27-13-9-25(34)10-14-27/h6-15,18-19,21H,2-5,16-17,20H2,1H3,(H,38,39)/t21-/m1/s1.
What are the key properties of 5-[2-(4-fluorophenyl)-6-[(2R)-4-(4-fluorophenyl)-2-methylpiperazine-1-carbonyl]-1-oxoisoquinolin-3-yl]pentanoic acid?
5-[2-(4-fluorophenyl)-6-[(2R)-4-(4-fluorophenyl)-2-methylpiperazine-1-carbonyl]-1-oxoisoquinolin-3-yl]pentanoic acid has a molecular weight of 559.61 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluorophenyl)-6-[(2R)-4-(4-fluorophenyl)-2-methylpiperazine-1-carbonyl]-1-oxoisoquinolin-3-yl]pentanoic acid is sourced from PubChem (CID 90095410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).