(2R)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide

C23H29FN4O+2 — CID 8710915

IUPAC(2R)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
SMILESC[C@H](C(=O)N(C)Cc1cccc(F)c1)[NH+]1CC[NH+](Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C23H27FN4O/c1-18(23(29)26(2)16-21-4-3-5-22(24)14-21)28-12-10-27(11-13-28)17-20-8-6-19(15-25)7-9-20/h3-9,14,18H,10-13,16-17H2,1-2H3/p+2/t18-/m1/s1
InChIKeyQUJOTVOJOLDQTJ-GOSISDBHSA-P
MW396.51 g/mol
LogP0.03
Rot. Bonds6

About (2R)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide

(2R)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide (PubChem CID 8710915) has the molecular formula C23H29FN4O+2 and a molecular weight of 396.51 g/mol. Its IUPAC name is (2R)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
PubChem CID8710915
Molecular FormulaC23H29FN4O+2
Molecular Weight396.51 g/mol
Exact Mass396.23
IUPAC Name(2R)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
SMILESC[C@H](C(=O)N(C)Cc1cccc(F)c1)[NH+]1CC[NH+](Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C23H27FN4O/c1-18(23(29)26(2)16-21-4-3-5-22(24)14-21)28-12-10-27(11-13-28)17-20-8-6-19(15-25)7-9-20/h3-9,14,18H,10-13,16-17H2,1-2H3/p+2/t18-/m1/s1
InChIKeyQUJOTVOJOLDQTJ-GOSISDBHSA-P
XLogP0.03
TPSA52.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2R)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 8554223
2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 9399132
1-cyano-N-[(3-fluorophenyl)methyl]-N-methylformamide
CID 115172406
(2S)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 8681664
2-amino-N-[(3-fluorophenyl)methyl]-N,3-dimethylbutanamide
CID 43211988
2,2-difluoro-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 103600519
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 8721316
2-[ethyl(methyl)amino]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 60516816
1-[(4-ethylphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine-1,4-diium
CID 7027955
4-[[(3-fluorophenyl)methyl-(2-methylprop-2-enyl)amino]methyl]benzonitrile
CID 56525604
2-ethoxy-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 86985470
3-[(3-cyanophenyl)methyl-methylamino]-2-methyl-3-oxopropanoic acid
CID 114897529

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide?
The IUPAC name of (2R)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide (CID 8710915) is (2R)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide.
What is the SMILES notation for (2R)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide?
The canonical SMILES for (2R)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide is C[C@H](C(=O)N(C)Cc1cccc(F)c1)[NH+]1CC[NH+](Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of (2R)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide?
The InChIKey is QUJOTVOJOLDQTJ-GOSISDBHSA-P. The full InChI is InChI=1S/C23H27FN4O/c1-18(23(29)26(2)16-21-4-3-5-22(24)14-21)28-12-10-27(11-13-28)17-20-8-6-19(15-25)7-9-20/h3-9,14,18H,10-13,16-17H2,1-2H3/p+2/t18-/m1/s1.
What are the key properties of (2R)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide?
(2R)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide has a molecular weight of 396.51 g/mol, XLogP of 0.03, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide is sourced from PubChem (CID 8710915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).