3-acetamido-N-(2-fluoro-5-nitrophenyl)-3-(4-methoxyphenyl)propanamide

C18H18FN3O5 — CID 78806001

IUPAC3-acetamido-N-(2-fluoro-5-nitrophenyl)-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(C(CC(=O)Nc2cc([N+](=O)[O-])ccc2F)NC(C)=O)cc1
InChIInChI=1S/C18H18FN3O5/c1-11(23)20-16(12-3-6-14(27-2)7-4-12)10-18(24)21-17-9-13(22(25)26)5-8-15(17)19/h3-9,16H,10H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyDTFGRWXFSQJFAQ-UHFFFAOYSA-N
MW375.36 g/mol
LogP2.95
Rot. Bonds7

About 3-acetamido-N-(2-fluoro-5-nitrophenyl)-3-(4-methoxyphenyl)propanamide

3-acetamido-N-(2-fluoro-5-nitrophenyl)-3-(4-methoxyphenyl)propanamide (PubChem CID 78806001) has the molecular formula C18H18FN3O5 and a molecular weight of 375.36 g/mol. Its IUPAC name is 3-acetamido-N-(2-fluoro-5-nitrophenyl)-3-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name3-acetamido-N-(2-fluoro-5-nitrophenyl)-3-(4-methoxyphenyl)propanamide
PubChem CID78806001
Molecular FormulaC18H18FN3O5
Molecular Weight375.36 g/mol
Exact Mass375.12
IUPAC Name3-acetamido-N-(2-fluoro-5-nitrophenyl)-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(C(CC(=O)Nc2cc([N+](=O)[O-])ccc2F)NC(C)=O)cc1
InChIInChI=1S/C18H18FN3O5/c1-11(23)20-16(12-3-6-14(27-2)7-4-12)10-18(24)21-17-9-13(22(25)26)5-8-15(17)19/h3-9,16H,10H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyDTFGRWXFSQJFAQ-UHFFFAOYSA-N
XLogP2.95
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-acetamido-3-(4-chlorophenyl)-N-(4-methoxyphenyl)propanamide
CID 46689011
N-(2-fluoro-5-nitrophenyl)-3,3-diphenylpropanamide
CID 4043303
3-(3,5-dimethoxyphenyl)-N-(2-fluoro-5-nitrophenyl)propanamide
CID 134044495
(3S)-3-(4-methoxyphenyl)-N-(2-methyl-5-nitrophenyl)-3-phenylpropanamide
CID 1305011
(3R)-N-(2-methoxy-5-nitrophenyl)-3-(4-methoxyphenyl)-3-phenylpropanamide
CID 1307684
3-acetamido-N-(2-ethylphenyl)-3-(4-methoxyphenyl)propanamide
CID 17436555
3-acetamido-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-3-(4-methoxyphenyl)propanamide
CID 134027323
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 2510111
3-acetamido-3-(4-methoxyphenyl)-N-(2-propan-2-ylphenyl)propanamide
CID 17436814
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2518378
(3S)-3-acetamido-N-(2,6-diethylphenyl)-3-(4-methoxyphenyl)propanamide
CID 40812809
3-acetamido-N-(3-methoxyphenyl)-3-(4-methoxyphenyl)propanamide
CID 78805825

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-(2-fluoro-5-nitrophenyl)-3-(4-methoxyphenyl)propanamide?
The IUPAC name of 3-acetamido-N-(2-fluoro-5-nitrophenyl)-3-(4-methoxyphenyl)propanamide (CID 78806001) is 3-acetamido-N-(2-fluoro-5-nitrophenyl)-3-(4-methoxyphenyl)propanamide.
What is the SMILES notation for 3-acetamido-N-(2-fluoro-5-nitrophenyl)-3-(4-methoxyphenyl)propanamide?
The canonical SMILES for 3-acetamido-N-(2-fluoro-5-nitrophenyl)-3-(4-methoxyphenyl)propanamide is COc1ccc(C(CC(=O)Nc2cc([N+](=O)[O-])ccc2F)NC(C)=O)cc1.
What is the InChIKey of 3-acetamido-N-(2-fluoro-5-nitrophenyl)-3-(4-methoxyphenyl)propanamide?
The InChIKey is DTFGRWXFSQJFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O5/c1-11(23)20-16(12-3-6-14(27-2)7-4-12)10-18(24)21-17-9-13(22(25)26)5-8-15(17)19/h3-9,16H,10H2,1-2H3,(H,20,23)(H,21,24).
What are the key properties of 3-acetamido-N-(2-fluoro-5-nitrophenyl)-3-(4-methoxyphenyl)propanamide?
3-acetamido-N-(2-fluoro-5-nitrophenyl)-3-(4-methoxyphenyl)propanamide has a molecular weight of 375.36 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-(2-fluoro-5-nitrophenyl)-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 78806001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).