(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide

C20H25ClFN3O+2 — CID 9389804

IUPAC(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(F)cc1)[NH+]1CC[NH+](Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H23ClFN3O/c1-15(20(26)23-19-8-6-18(22)7-9-19)25-12-10-24(11-13-25)14-16-2-4-17(21)5-3-16/h2-9,15H,10-14H2,1H3,(H,23,26)/p+2/t15-/m1/s1
InChIKeyUDHRKQKDBOKZHG-OAHLLOKOSA-P
MW377.89 g/mol
LogP0.79
Rot. Bonds5

About (2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide

(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide (PubChem CID 9389804) has the molecular formula C20H25ClFN3O+2 and a molecular weight of 377.89 g/mol. Its IUPAC name is (2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide
PubChem CID9389804
Molecular FormulaC20H25ClFN3O+2
Molecular Weight377.89 g/mol
Exact Mass377.17
IUPAC Name(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(F)cc1)[NH+]1CC[NH+](Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H23ClFN3O/c1-15(20(26)23-19-8-6-18(22)7-9-19)25-12-10-24(11-13-25)14-16-2-4-17(21)5-3-16/h2-9,15H,10-14H2,1H3,(H,23,26)/p+2/t15-/m1/s1
InChIKeyUDHRKQKDBOKZHG-OAHLLOKOSA-P
XLogP0.79
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.89
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-N-(4-chlorophenyl)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
CID 9435995
(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide
CID 8693351
(2R)-N-(4-fluorophenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9266234
(2S)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methoxyphenyl)propanamide
CID 9389780
(2S)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide
CID 9126958
(2S)-N-(4-chlorophenyl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
CID 8774553
(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-cyanophenyl)propanamide
CID 9389795
(2S)-N-(4-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9258730
(2R)-2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-ethylphenyl)propanamide
CID 9357404
(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide
CID 8719741
(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 9389666
(2R)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 9258411

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide?
The IUPAC name of (2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide (CID 9389804) is (2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide.
What is the SMILES notation for (2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide?
The canonical SMILES for (2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide is C[C@H](C(=O)Nc1ccc(F)cc1)[NH+]1CC[NH+](Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of (2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide?
The InChIKey is UDHRKQKDBOKZHG-OAHLLOKOSA-P. The full InChI is InChI=1S/C20H23ClFN3O/c1-15(20(26)23-19-8-6-18(22)7-9-19)25-12-10-24(11-13-25)14-16-2-4-17(21)5-3-16/h2-9,15H,10-14H2,1H3,(H,23,26)/p+2/t15-/m1/s1.
What are the key properties of (2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide?
(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide has a molecular weight of 377.89 g/mol, XLogP of 0.79, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 9389804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).