5-cyclopropyl-4-[[(3S)-4-[(1R)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzoic acid

C24H27Cl2FN2O2 — CID 118110898

IUPAC5-cyclopropyl-4-[[(3S)-4-[(1R)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzoic acid
SMILESC[C@H](c1cc(Cl)cc(Cl)c1)N1CCN(Cc2cc(F)c(C(=O)O)cc2C2CC2)C[C@@H]1C
InChIInChI=1S/C24H27Cl2FN2O2/c1-14-12-28(5-6-29(14)15(2)17-7-19(25)10-20(26)8-17)13-18-9-23(27)22(24(30)31)11-21(18)16-3-4-16/h7-11,14-16H,3-6,12-13H2,1-2H3,(H,30,31)/t14-,15+/m0/s1
InChIKeyUTBGAMOQHLHDHA-LSDHHAIUSA-N
MW465.40 g/mol
LogP5.98
Rot. Bonds6

About 5-cyclopropyl-4-[[(3S)-4-[(1R)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzoic acid

5-cyclopropyl-4-[[(3S)-4-[(1R)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzoic acid (PubChem CID 118110898) has the molecular formula C24H27Cl2FN2O2 and a molecular weight of 465.40 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[(3S)-4-[(1R)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-cyclopropyl-4-[[(3S)-4-[(1R)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzoic acid
PubChem CID118110898
Molecular FormulaC24H27Cl2FN2O2
Molecular Weight465.40 g/mol
Exact Mass464.14
IUPAC Name5-cyclopropyl-4-[[(3S)-4-[(1R)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzoic acid
SMILESC[C@H](c1cc(Cl)cc(Cl)c1)N1CCN(Cc2cc(F)c(C(=O)O)cc2C2CC2)C[C@@H]1C
InChIInChI=1S/C24H27Cl2FN2O2/c1-14-12-28(5-6-29(14)15(2)17-7-19(25)10-20(26)8-17)13-18-9-23(27)22(24(30)31)11-21(18)16-3-4-16/h7-11,14-16H,3-6,12-13H2,1-2H3,(H,30,31)/t14-,15+/m0/s1
InChIKeyUTBGAMOQHLHDHA-LSDHHAIUSA-N
XLogP5.98
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.40
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[[(3S)-4-[(1R)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzoic acid?
The IUPAC name of 5-cyclopropyl-4-[[(3S)-4-[(1R)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzoic acid (CID 118110898) is 5-cyclopropyl-4-[[(3S)-4-[(1R)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-cyclopropyl-4-[[(3S)-4-[(1R)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-cyclopropyl-4-[[(3S)-4-[(1R)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzoic acid is C[C@H](c1cc(Cl)cc(Cl)c1)N1CCN(Cc2cc(F)c(C(=O)O)cc2C2CC2)C[C@@H]1C.
What is the InChIKey of 5-cyclopropyl-4-[[(3S)-4-[(1R)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzoic acid?
The InChIKey is UTBGAMOQHLHDHA-LSDHHAIUSA-N. The full InChI is InChI=1S/C24H27Cl2FN2O2/c1-14-12-28(5-6-29(14)15(2)17-7-19(25)10-20(26)8-17)13-18-9-23(27)22(24(30)31)11-21(18)16-3-4-16/h7-11,14-16H,3-6,12-13H2,1-2H3,(H,30,31)/t14-,15+/m0/s1.
What are the key properties of 5-cyclopropyl-4-[[(3S)-4-[(1R)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzoic acid?
5-cyclopropyl-4-[[(3S)-4-[(1R)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzoic acid has a molecular weight of 465.40 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[[(3S)-4-[(1R)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 118110898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).