5-cyclopropyl-4-[[(1S,4S)-5-[(1S)-1-(3,5-dichlorophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzamide

C24H26Cl2FN3O — CID 118120798

IUPAC5-cyclopropyl-4-[[(1S,4S)-5-[(1S)-1-(3,5-dichlorophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzamide
SMILESC[C@@H](c1cc(Cl)cc(Cl)c1)N1C[C@@H]2C[C@H]1CN2Cc1cc(F)c(C(N)=O)cc1C1CC1
InChIInChI=1S/C24H26Cl2FN3O/c1-13(15-4-17(25)7-18(26)5-15)30-12-19-8-20(30)11-29(19)10-16-6-23(27)22(24(28)31)9-21(16)14-2-3-14/h4-7,9,13-14,19-20H,2-3,8,10-12H2,1H3,(H2,28,31)/t13-,19-,20-/m0/s1
InChIKeyANUDJEBSNITMOR-MRFFXTKBSA-N
MW462.40 g/mol
LogP5.13
Rot. Bonds6

About 5-cyclopropyl-4-[[(1S,4S)-5-[(1S)-1-(3,5-dichlorophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzamide

5-cyclopropyl-4-[[(1S,4S)-5-[(1S)-1-(3,5-dichlorophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzamide (PubChem CID 118120798) has the molecular formula C24H26Cl2FN3O and a molecular weight of 462.40 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[(1S,4S)-5-[(1S)-1-(3,5-dichlorophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-cyclopropyl-4-[[(1S,4S)-5-[(1S)-1-(3,5-dichlorophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzamide
PubChem CID118120798
Molecular FormulaC24H26Cl2FN3O
Molecular Weight462.40 g/mol
Exact Mass461.14
IUPAC Name5-cyclopropyl-4-[[(1S,4S)-5-[(1S)-1-(3,5-dichlorophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzamide
SMILESC[C@@H](c1cc(Cl)cc(Cl)c1)N1C[C@@H]2C[C@H]1CN2Cc1cc(F)c(C(N)=O)cc1C1CC1
InChIInChI=1S/C24H26Cl2FN3O/c1-13(15-4-17(25)7-18(26)5-15)30-12-19-8-20(30)11-29(19)10-16-6-23(27)22(24(28)31)9-21(16)14-2-3-14/h4-7,9,13-14,19-20H,2-3,8,10-12H2,1H3,(H2,28,31)/t13-,19-,20-/m0/s1
InChIKeyANUDJEBSNITMOR-MRFFXTKBSA-N
XLogP5.13
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.40
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzamide
CID 118120404
5-cyclopropyl-4-[[(3R)-4-[(1S)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzamide
CID 118120457
5-cyclopropyl-4-[[(3S)-4-[(1S)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzamide
CID 118120663
5-Cyclopropyl-4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluorobenzamide
CID 118120709
5-cyclopropyl-4-[[(3R)-4-[(1R)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzamide
CID 118120731
5-cyclopropyl-4-[[(1S,4S)-5-[(1R)-1-(3,5-dichlorophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzamide
CID 118120735
Synthesis of 5-cyclopropyl-4-((4-(3,5-dichlorobenzyl)piperazin-1-yl)methyl)-2-fluoro-N-(methylsulfonyl)benzamide, trifluoroacetic acid salt
CID 118120748
5-cyclopropyl-4-[[(3S)-4-[(1R)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzamide
CID 118359660
5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-fluoro-N-methylsulfonyl-N-sulfanylbenzamide
CID 132274450
US11572374, Example 2-21
CID 166027506
5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methylbenzamide
CID 69366856
5-Chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methylbenzamide
CID 69366858

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[[(1S,4S)-5-[(1S)-1-(3,5-dichlorophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzamide?
The IUPAC name of 5-cyclopropyl-4-[[(1S,4S)-5-[(1S)-1-(3,5-dichlorophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzamide (CID 118120798) is 5-cyclopropyl-4-[[(1S,4S)-5-[(1S)-1-(3,5-dichlorophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzamide.
What is the SMILES notation for 5-cyclopropyl-4-[[(1S,4S)-5-[(1S)-1-(3,5-dichlorophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzamide?
The canonical SMILES for 5-cyclopropyl-4-[[(1S,4S)-5-[(1S)-1-(3,5-dichlorophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzamide is C[C@@H](c1cc(Cl)cc(Cl)c1)N1C[C@@H]2C[C@H]1CN2Cc1cc(F)c(C(N)=O)cc1C1CC1.
What is the InChIKey of 5-cyclopropyl-4-[[(1S,4S)-5-[(1S)-1-(3,5-dichlorophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzamide?
The InChIKey is ANUDJEBSNITMOR-MRFFXTKBSA-N. The full InChI is InChI=1S/C24H26Cl2FN3O/c1-13(15-4-17(25)7-18(26)5-15)30-12-19-8-20(30)11-29(19)10-16-6-23(27)22(24(28)31)9-21(16)14-2-3-14/h4-7,9,13-14,19-20H,2-3,8,10-12H2,1H3,(H2,28,31)/t13-,19-,20-/m0/s1.
What are the key properties of 5-cyclopropyl-4-[[(1S,4S)-5-[(1S)-1-(3,5-dichlorophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzamide?
5-cyclopropyl-4-[[(1S,4S)-5-[(1S)-1-(3,5-dichlorophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzamide has a molecular weight of 462.40 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[[(1S,4S)-5-[(1S)-1-(3,5-dichlorophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzamide is sourced from PubChem (CID 118120798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).