3-[2-nitro-4-(trifluoromethyl)anilino]-N-(2-pyrrolidin-3-ylethyl)propanamide;hydrochloride

C16H22ClF3N4O3 — CID 119535554

IUPAC3-[2-nitro-4-(trifluoromethyl)anilino]-N-(2-pyrrolidin-3-ylethyl)propanamide;hydrochloride
SMILESCl.O=C(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NCCC1CCNC1
InChIInChI=1S/C16H21F3N4O3.ClH/c17-16(18,19)12-1-2-13(14(9-12)23(25)26)21-8-5-15(24)22-7-4-11-3-6-20-10-11;/h1-2,9,11,20-21H,3-8,10H2,(H,22,24);1H
InChIKeyVJBZQPIGACFKOC-UHFFFAOYSA-N
MW410.82 g/mol
LogP2.95
Rot. Bonds8

About 3-[2-nitro-4-(trifluoromethyl)anilino]-N-(2-pyrrolidin-3-ylethyl)propanamide;hydrochloride

3-[2-nitro-4-(trifluoromethyl)anilino]-N-(2-pyrrolidin-3-ylethyl)propanamide;hydrochloride (PubChem CID 119535554) has the molecular formula C16H22ClF3N4O3 and a molecular weight of 410.82 g/mol. Its IUPAC name is 3-[2-nitro-4-(trifluoromethyl)anilino]-N-(2-pyrrolidin-3-ylethyl)propanamide;hydrochloride.

Molecular Properties

Compound Name3-[2-nitro-4-(trifluoromethyl)anilino]-N-(2-pyrrolidin-3-ylethyl)propanamide;hydrochloride
PubChem CID119535554
Molecular FormulaC16H22ClF3N4O3
Molecular Weight410.82 g/mol
Exact Mass410.13
IUPAC Name3-[2-nitro-4-(trifluoromethyl)anilino]-N-(2-pyrrolidin-3-ylethyl)propanamide;hydrochloride
SMILESCl.O=C(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NCCC1CCNC1
InChIInChI=1S/C16H21F3N4O3.ClH/c17-16(18,19)12-1-2-13(14(9-12)23(25)26)21-8-5-15(24)22-7-4-11-3-6-20-10-11;/h1-2,9,11,20-21H,3-8,10H2,(H,22,24);1H
InChIKeyVJBZQPIGACFKOC-UHFFFAOYSA-N
XLogP2.95
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.82
LogP ≤ 52.95
H-Bond Donors ≤ 53
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-[2-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119501915
N-[2-(ethylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride
CID 119506796
3-(2-nitro-4-sulfamoylanilino)-N-(2-piperidin-3-ylethyl)propanamide
CID 119559099
N-(2-amino-2-methylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119627954
2-(2-nitroanilino)-N-(2-pyrrolidin-3-ylethyl)acetamide
CID 119536497
3-[2-nitro-4-(trifluoromethyl)anilino]-1-piperazin-1-ylpropan-1-one
CID 119401775
4-(cyclopropylamino)-3-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119534894
N-(2-amino-1-cyclopropylethyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride
CID 119615025
2,2-dimethyl-3-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]propanamide
CID 60557990
2,4-dinitro-N-(2-pyrrolidin-3-ylethyl)aniline
CID 63622156
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 78866833
N-[2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]ethyl]furan-2-carboxamide
CID 55549465

Frequently Asked Questions

What is the IUPAC name of 3-[2-nitro-4-(trifluoromethyl)anilino]-N-(2-pyrrolidin-3-ylethyl)propanamide;hydrochloride?
The IUPAC name of 3-[2-nitro-4-(trifluoromethyl)anilino]-N-(2-pyrrolidin-3-ylethyl)propanamide;hydrochloride (CID 119535554) is 3-[2-nitro-4-(trifluoromethyl)anilino]-N-(2-pyrrolidin-3-ylethyl)propanamide;hydrochloride.
What is the SMILES notation for 3-[2-nitro-4-(trifluoromethyl)anilino]-N-(2-pyrrolidin-3-ylethyl)propanamide;hydrochloride?
The canonical SMILES for 3-[2-nitro-4-(trifluoromethyl)anilino]-N-(2-pyrrolidin-3-ylethyl)propanamide;hydrochloride is Cl.O=C(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NCCC1CCNC1.
What is the InChIKey of 3-[2-nitro-4-(trifluoromethyl)anilino]-N-(2-pyrrolidin-3-ylethyl)propanamide;hydrochloride?
The InChIKey is VJBZQPIGACFKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N4O3.ClH/c17-16(18,19)12-1-2-13(14(9-12)23(25)26)21-8-5-15(24)22-7-4-11-3-6-20-10-11;/h1-2,9,11,20-21H,3-8,10H2,(H,22,24);1H.
What are the key properties of 3-[2-nitro-4-(trifluoromethyl)anilino]-N-(2-pyrrolidin-3-ylethyl)propanamide;hydrochloride?
3-[2-nitro-4-(trifluoromethyl)anilino]-N-(2-pyrrolidin-3-ylethyl)propanamide;hydrochloride has a molecular weight of 410.82 g/mol, XLogP of 2.95, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-nitro-4-(trifluoromethyl)anilino]-N-(2-pyrrolidin-3-ylethyl)propanamide;hydrochloride is sourced from PubChem (CID 119535554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).