N-(3,4-dihydro-2H-chromen-4-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide

C19H18F3N3O4 — CID 55405938

IUPACN-(3,4-dihydro-2H-chromen-4-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
SMILESO=C(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NC1CCOc2ccccc21
InChIInChI=1S/C19H18F3N3O4/c20-19(21,22)12-5-6-15(16(11-12)25(27)28)23-9-7-18(26)24-14-8-10-29-17-4-2-1-3-13(14)17/h1-6,11,14,23H,7-10H2,(H,24,26)
InChIKeyJRBOUHJRMHLLRQ-UHFFFAOYSA-N
MW409.36 g/mol
LogP4.06
Rot. Bonds6

About N-(3,4-dihydro-2H-chromen-4-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide

N-(3,4-dihydro-2H-chromen-4-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide (PubChem CID 55405938) has the molecular formula C19H18F3N3O4 and a molecular weight of 409.36 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-chromen-4-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-chromen-4-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
PubChem CID55405938
Molecular FormulaC19H18F3N3O4
Molecular Weight409.36 g/mol
Exact Mass409.12
IUPAC NameN-(3,4-dihydro-2H-chromen-4-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
SMILESO=C(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NC1CCOc2ccccc21
InChIInChI=1S/C19H18F3N3O4/c20-19(21,22)12-5-6-15(16(11-12)25(27)28)23-9-7-18(26)24-14-8-10-29-17-4-2-1-3-13(14)17/h1-6,11,14,23H,7-10H2,(H,24,26)
InChIKeyJRBOUHJRMHLLRQ-UHFFFAOYSA-N
XLogP4.06
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 54.06
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

trans-(1S,2S)-2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]cyclopentane-1-carboxamide
CID 96510518
2-[cyclopropyl-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]amino]acetic acid
CID 119194560
N-(2-amino-2-methylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119627954
N-(2-amino-1-cyclopropylethyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride
CID 119615025
N'-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]-1,3-benzodioxole-5-carbohydrazide
CID 55405694
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline
CID 3934566
N-cyclopropyl-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
CID 43397740
N-(3-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 8966109
2-bromo-N'-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]benzohydrazide
CID 46523689
3-[2-nitro-4-(trifluoromethyl)anilino]-N-(2-pyrrolidin-3-ylethyl)propanamide;hydrochloride
CID 119535554
N-[2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]ethyl]furan-2-carboxamide
CID 55549465
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(3-methyl-4-nitrophenoxy)acetamide
CID 35338499

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-chromen-4-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The IUPAC name of N-(3,4-dihydro-2H-chromen-4-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide (CID 55405938) is N-(3,4-dihydro-2H-chromen-4-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide.
What is the SMILES notation for N-(3,4-dihydro-2H-chromen-4-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The canonical SMILES for N-(3,4-dihydro-2H-chromen-4-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide is O=C(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NC1CCOc2ccccc21.
What is the InChIKey of N-(3,4-dihydro-2H-chromen-4-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The InChIKey is JRBOUHJRMHLLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O4/c20-19(21,22)12-5-6-15(16(11-12)25(27)28)23-9-7-18(26)24-14-8-10-29-17-4-2-1-3-13(14)17/h1-6,11,14,23H,7-10H2,(H,24,26).
What are the key properties of N-(3,4-dihydro-2H-chromen-4-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
N-(3,4-dihydro-2H-chromen-4-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide has a molecular weight of 409.36 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-chromen-4-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide is sourced from PubChem (CID 55405938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).