N-[1,2-bis(3-fluorophenyl)ethyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide

C21H20F2N4O3 — CID 49011641

IUPACN-[1,2-bis(3-fluorophenyl)ethyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
SMILESCc1nc([N+](=O)[O-])cn1CCC(=O)NC(Cc1cccc(F)c1)c1cccc(F)c1
InChIInChI=1S/C21H20F2N4O3/c1-14-24-20(27(29)30)13-26(14)9-8-21(28)25-19(16-5-3-7-18(23)12-16)11-15-4-2-6-17(22)10-15/h2-7,10,12-13,19H,8-9,11H2,1H3,(H,25,28)
InChIKeyYVFLBVZKCNXREC-UHFFFAOYSA-N
MW414.41 g/mol
LogP3.87
Rot. Bonds8

About N-[1,2-bis(3-fluorophenyl)ethyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide

N-[1,2-bis(3-fluorophenyl)ethyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide (PubChem CID 49011641) has the molecular formula C21H20F2N4O3 and a molecular weight of 414.41 g/mol. Its IUPAC name is N-[1,2-bis(3-fluorophenyl)ethyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[1,2-bis(3-fluorophenyl)ethyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
PubChem CID49011641
Molecular FormulaC21H20F2N4O3
Molecular Weight414.41 g/mol
Exact Mass414.15
IUPAC NameN-[1,2-bis(3-fluorophenyl)ethyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
SMILESCc1nc([N+](=O)[O-])cn1CCC(=O)NC(Cc1cccc(F)c1)c1cccc(F)c1
InChIInChI=1S/C21H20F2N4O3/c1-14-24-20(27(29)30)13-26(14)9-8-21(28)25-19(16-5-3-7-18(23)12-16)11-15-4-2-6-17(22)10-15/h2-7,10,12-13,19H,8-9,11H2,1H3,(H,25,28)
InChIKeyYVFLBVZKCNXREC-UHFFFAOYSA-N
XLogP3.87
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 53.87
H-Bond Donors ≤ 51
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

N-[1,2-bis(3-fluorophenyl)ethyl]-2-methylsulfanylacetamide
CID 49011781
N-[3-(ethylaminomethyl)phenyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
CID 119438077
3-(2-methyl-4-nitroimidazol-1-yl)-N-phenylpropanamide
CID 48732586
2,2-dimethyl-N-[3-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]phenyl]propanamide
CID 48732993
N-[1,2-bis(3-fluorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 49011755
1-(3-fluorophenyl)-2-methyl-4-nitroimidazole
CID 24756750
N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
CID 111441956
N-[2-(cycloheptylamino)ethyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide;hydrochloride
CID 119619615
(1R)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2-bis(3-fluorophenyl)ethanamine
CID 124610865
N-(1-adamantylmethyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
CID 48981870
2-(2-methyl-4-nitroimidazol-1-yl)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide
CID 94777260
2-[1,2-bis(3-fluorophenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120975659

Frequently Asked Questions

What is the IUPAC name of N-[1,2-bis(3-fluorophenyl)ethyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide?
The IUPAC name of N-[1,2-bis(3-fluorophenyl)ethyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide (CID 49011641) is N-[1,2-bis(3-fluorophenyl)ethyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide.
What is the SMILES notation for N-[1,2-bis(3-fluorophenyl)ethyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide?
The canonical SMILES for N-[1,2-bis(3-fluorophenyl)ethyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide is Cc1nc([N+](=O)[O-])cn1CCC(=O)NC(Cc1cccc(F)c1)c1cccc(F)c1.
What is the InChIKey of N-[1,2-bis(3-fluorophenyl)ethyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide?
The InChIKey is YVFLBVZKCNXREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O3/c1-14-24-20(27(29)30)13-26(14)9-8-21(28)25-19(16-5-3-7-18(23)12-16)11-15-4-2-6-17(22)10-15/h2-7,10,12-13,19H,8-9,11H2,1H3,(H,25,28).
What are the key properties of N-[1,2-bis(3-fluorophenyl)ethyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide?
N-[1,2-bis(3-fluorophenyl)ethyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide has a molecular weight of 414.41 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,2-bis(3-fluorophenyl)ethyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide is sourced from PubChem (CID 49011641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).