2-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide

C22H23F2N3O5 — CID 55842357

IUPAC2-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)N1CCC(C(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C22H23F2N3O5/c1-13(22(29)25-19-12-16(27(30)31)4-6-20(19)32-2)26-9-7-14(8-10-26)21(28)17-11-15(23)3-5-18(17)24/h3-6,11-14H,7-10H2,1-2H3,(H,25,29)
InChIKeyYQPLTBSZHMGTQC-UHFFFAOYSA-N
MW447.44 g/mol
LogP3.80
Rot. Bonds7

About 2-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide

2-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide (PubChem CID 55842357) has the molecular formula C22H23F2N3O5 and a molecular weight of 447.44 g/mol. Its IUPAC name is 2-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
PubChem CID55842357
Molecular FormulaC22H23F2N3O5
Molecular Weight447.44 g/mol
Exact Mass447.16
IUPAC Name2-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)N1CCC(C(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C22H23F2N3O5/c1-13(22(29)25-19-12-16(27(30)31)4-6-20(19)32-2)26-9-7-14(8-10-26)21(28)17-11-15(23)3-5-18(17)24/h3-6,11-14H,7-10H2,1-2H3,(H,25,29)
InChIKeyYQPLTBSZHMGTQC-UHFFFAOYSA-N
XLogP3.80
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 53.80
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-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]propanamide
CID 55849949
(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2368536
2-[4-(azepan-1-ylmethyl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 55852386
(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-(2-methoxy-5-nitrophenyl)-2-(4-phenylpiperazin-1-yl)propanamide
CID 51167725
N-(4-tert-butylphenyl)-2-[4-(2,5-difluorobenzoyl)piperidin-1-yl]propanamide
CID 55738263
(2S)-2-[4-(1H-indol-3-yl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 41379567
(2S)-2-[(2S)-2-(4-chlorophenyl)morpholin-4-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 100842886
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 7863163
cyclopropyl-[(4-fluorophenyl)methyl]-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]azanium
CID 8905125

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide?
The IUPAC name of 2-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide (CID 55842357) is 2-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide.
What is the SMILES notation for 2-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide?
The canonical SMILES for 2-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide is COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)N1CCC(C(=O)c2cc(F)ccc2F)CC1.
What is the InChIKey of 2-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide?
The InChIKey is YQPLTBSZHMGTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O5/c1-13(22(29)25-19-12-16(27(30)31)4-6-20(19)32-2)26-9-7-14(8-10-26)21(28)17-11-15(23)3-5-18(17)24/h3-6,11-14H,7-10H2,1-2H3,(H,25,29).
What are the key properties of 2-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide?
2-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide has a molecular weight of 447.44 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide is sourced from PubChem (CID 55842357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).