(2S)-N-(2-chloro-4-nitrophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propanamide

C19H21ClFN4O3+ — CID 7774728

IUPAC(2S)-N-(2-chloro-4-nitrophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)[NH+]1CCN(c2ccccc2F)CC1
InChIInChI=1S/C19H20ClFN4O3/c1-13(19(26)22-17-7-6-14(25(27)28)12-15(17)20)23-8-10-24(11-9-23)18-5-3-2-4-16(18)21/h2-7,12-13H,8-11H2,1H3,(H,22,26)/p+1/t13-/m0/s1
InChIKeyBCPKDNHGDSTMGR-ZDUSSCGKSA-O
MW407.85 g/mol
LogP2.12
Rot. Bonds5

About (2S)-N-(2-chloro-4-nitrophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propanamide

(2S)-N-(2-chloro-4-nitrophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propanamide (PubChem CID 7774728) has the molecular formula C19H21ClFN4O3+ and a molecular weight of 407.85 g/mol. Its IUPAC name is (2S)-N-(2-chloro-4-nitrophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2-chloro-4-nitrophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propanamide
PubChem CID7774728
Molecular FormulaC19H21ClFN4O3+
Molecular Weight407.85 g/mol
Exact Mass407.13
IUPAC Name(2S)-N-(2-chloro-4-nitrophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)[NH+]1CCN(c2ccccc2F)CC1
InChIInChI=1S/C19H20ClFN4O3/c1-13(19(26)22-17-7-6-14(25(27)28)12-15(17)20)23-8-10-24(11-9-23)18-5-3-2-4-16(18)21/h2-7,12-13H,8-11H2,1H3,(H,22,26)/p+1/t13-/m0/s1
InChIKeyBCPKDNHGDSTMGR-ZDUSSCGKSA-O
XLogP2.12
TPSA79.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 2508308
(2S)-N-(2,4-dichlorophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide
CID 8726397
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,4-difluorophenyl)propanamide
CID 9444962
(2R)-N-(2-methoxy-4-nitrophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide
CID 8725383
(2R)-2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
CID 7390087
(2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
CID 9444874
(2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 2518469
(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
CID 7390067
N-(2-chloro-4-nitrophenyl)-2-methylpropanamide
CID 3512908
(2S)-N-(2,4-difluorophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9432656
(2R)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
CID 9432557
(2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 2512145

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-chloro-4-nitrophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2S)-N-(2-chloro-4-nitrophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propanamide (CID 7774728) is (2S)-N-(2-chloro-4-nitrophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(2-chloro-4-nitrophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2S)-N-(2-chloro-4-nitrophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propanamide is C[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)[NH+]1CCN(c2ccccc2F)CC1.
What is the InChIKey of (2S)-N-(2-chloro-4-nitrophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propanamide?
The InChIKey is BCPKDNHGDSTMGR-ZDUSSCGKSA-O. The full InChI is InChI=1S/C19H20ClFN4O3/c1-13(19(26)22-17-7-6-14(25(27)28)12-15(17)20)23-8-10-24(11-9-23)18-5-3-2-4-16(18)21/h2-7,12-13H,8-11H2,1H3,(H,22,26)/p+1/t13-/m0/s1.
What are the key properties of (2S)-N-(2-chloro-4-nitrophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propanamide?
(2S)-N-(2-chloro-4-nitrophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propanamide has a molecular weight of 407.85 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-chloro-4-nitrophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 7774728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).