(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide

C20H23FN4O4 — CID 2368536

IUPAC(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H23FN4O4/c1-14(20(26)22-18-13-17(25(27)28)7-8-19(18)29-2)23-9-11-24(12-10-23)16-5-3-15(21)4-6-16/h3-8,13-14H,9-12H2,1-2H3,(H,22,26)/t14-/m0/s1
InChIKeyXPBXQEWMGBCHCV-AWEZNQCLSA-N
MW402.43 g/mol
LogP2.89
Rot. Bonds6

About (2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide

(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide (PubChem CID 2368536) has the molecular formula C20H23FN4O4 and a molecular weight of 402.43 g/mol. Its IUPAC name is (2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
PubChem CID2368536
Molecular FormulaC20H23FN4O4
Molecular Weight402.43 g/mol
Exact Mass402.17
IUPAC Name(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H23FN4O4/c1-14(20(26)22-18-13-17(25(27)28)7-8-19(18)29-2)23-9-11-24(12-10-23)16-5-3-15(21)4-6-16/h3-8,13-14H,9-12H2,1-2H3,(H,22,26)/t14-/m0/s1
InChIKeyXPBXQEWMGBCHCV-AWEZNQCLSA-N
XLogP2.89
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(2-methoxy-5-nitrophenyl)-2-(4-phenylpiperazin-1-yl)propanamide
CID 51167725
(2S)-N-(2-methoxy-5-nitrophenyl)-2-morpholin-4-ylpropanamide
CID 2654021
(2S)-2-[4-[(2S)-1-hydroxypropan-2-yl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 97221207
(2R)-2-[4-[(2R)-1-hydroxypropan-2-yl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 97221210
N-(5-chloro-2-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide
CID 87019505
2-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 55842357
2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-(2-methoxy-5-nitrophenyl)acetamide
CID 7016919
2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
CID 87019587
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-nitrophenyl)propanamide
CID 51167971
1-[1-(4-fluorophenyl)ethyl]-3-(2-methoxy-5-nitrophenyl)urea
CID 47031768
2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 86885538
1-[4-[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]piperazin-1-yl]cyclohexane-1-carboxamide
CID 167805562

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide?
The IUPAC name of (2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide (CID 2368536) is (2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide.
What is the SMILES notation for (2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide?
The canonical SMILES for (2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide is COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of (2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide?
The InChIKey is XPBXQEWMGBCHCV-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23FN4O4/c1-14(20(26)22-18-13-17(25(27)28)7-8-19(18)29-2)23-9-11-24(12-10-23)16-5-3-15(21)4-6-16/h3-8,13-14H,9-12H2,1-2H3,(H,22,26)/t14-/m0/s1.
What are the key properties of (2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide?
(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide has a molecular weight of 402.43 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide is sourced from PubChem (CID 2368536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).