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

C24H28Cl2FN3O — CID 118120457

IUPAC5-cyclopropyl-4-[[(3R)-4-[(1S)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzamide
SMILESC[C@@H]1CN(Cc2cc(F)c(C(N)=O)cc2C2CC2)CCN1[C@@H](C)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C24H28Cl2FN3O/c1-14-12-29(5-6-30(14)15(2)17-7-19(25)10-20(26)8-17)13-18-9-23(27)22(24(28)31)11-21(18)16-3-4-16/h7-11,14-16H,3-6,12-13H2,1-2H3,(H2,28,31)/t14-,15+/m1/s1
InChIKeyJZQURVBEWWCEHW-CABCVRRESA-N
MW464.41 g/mol
LogP5.38
Rot. Bonds6

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

5-cyclopropyl-4-[[(3R)-4-[(1S)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzamide (PubChem CID 118120457) has the molecular formula C24H28Cl2FN3O and a molecular weight of 464.41 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[(3R)-4-[(1S)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-cyclopropyl-4-[[(3R)-4-[(1S)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzamide
PubChem CID118120457
Molecular FormulaC24H28Cl2FN3O
Molecular Weight464.41 g/mol
Exact Mass463.16
IUPAC Name5-cyclopropyl-4-[[(3R)-4-[(1S)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzamide
SMILESC[C@@H]1CN(Cc2cc(F)c(C(N)=O)cc2C2CC2)CCN1[C@@H](C)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C24H28Cl2FN3O/c1-14-12-29(5-6-30(14)15(2)17-7-19(25)10-20(26)8-17)13-18-9-23(27)22(24(28)31)11-21(18)16-3-4-16/h7-11,14-16H,3-6,12-13H2,1-2H3,(H2,28,31)/t14-,15+/m1/s1
InChIKeyJZQURVBEWWCEHW-CABCVRRESA-N
XLogP5.38
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.41
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-cyclopropyl-4-[[(3S)-4-[(1R)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzamide;methanesulfinate
CID 157195862
tert-butyl 5-cyclopropyl-4-[[(3R)-4-[1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzoate
CID 146461988
acetic acid;5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide;methanesulfinate
CID 158836800
5-cyclopropyl-4-[[4-(3,5-dichlorophenoxy)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzoic acid
CID 146462015
5-cyclopropyl-N-cyclopropylsulfinyl-4-[[(1S,4S)-5-[(1S)-1-(3,5-dichlorophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluoro-N-oxidobenzamide
CID 163784594
5-cyclopropyl-2-fluoro-4-[[4-(4-fluorophenoxy)piperidin-1-yl]methyl]benzamide
CID 118120359
4-[(1-benzhydryl-4-methylpiperidin-4-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;4-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;4-[(3S)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;cyclopropanesulfinate;bis(5-cyclopropyl-4-[[(3R)-4-[(1S)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzamide);5-cyclopropyl-4-[[(3R)-4-[(1R)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzamide;methanesulfinate
CID 162010436
5-cyclopropyl-4-[[5-(3,5-dichlorophenoxy)-2H-pyridin-1-yl]methyl]-2-fluorobenzoic acid
CID 118353897
4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide
CID 118120750
5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperidin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide
CID 118353569
cyclopropanesulfinate;5-cyclopropyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide
CID 169426454
5-cyclopropyl-4-[2-[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]ethoxy]-2-fluorobenzamide
CID 144850725

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[[(3R)-4-[(1S)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzamide?
The IUPAC name of 5-cyclopropyl-4-[[(3R)-4-[(1S)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzamide (CID 118120457) is 5-cyclopropyl-4-[[(3R)-4-[(1S)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzamide.
What is the SMILES notation for 5-cyclopropyl-4-[[(3R)-4-[(1S)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzamide?
The canonical SMILES for 5-cyclopropyl-4-[[(3R)-4-[(1S)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzamide is C[C@@H]1CN(Cc2cc(F)c(C(N)=O)cc2C2CC2)CCN1[C@@H](C)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 5-cyclopropyl-4-[[(3R)-4-[(1S)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzamide?
The InChIKey is JZQURVBEWWCEHW-CABCVRRESA-N. The full InChI is InChI=1S/C24H28Cl2FN3O/c1-14-12-29(5-6-30(14)15(2)17-7-19(25)10-20(26)8-17)13-18-9-23(27)22(24(28)31)11-21(18)16-3-4-16/h7-11,14-16H,3-6,12-13H2,1-2H3,(H2,28,31)/t14-,15+/m1/s1.
What are the key properties of 5-cyclopropyl-4-[[(3R)-4-[(1S)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzamide?
5-cyclopropyl-4-[[(3R)-4-[(1S)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzamide has a molecular weight of 464.41 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[[(3R)-4-[(1S)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzamide is sourced from PubChem (CID 118120457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).