N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-pyridin-3-ylpropanamide

C17H17F3N4O3 — CID 17420812

IUPACN-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-pyridin-3-ylpropanamide
SMILESO=C(CCc1cccnc1)NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17F3N4O3/c18-17(19,20)13-4-5-14(15(10-13)24(26)27)22-8-9-23-16(25)6-3-12-2-1-7-21-11-12/h1-2,4-5,7,10-11,22H,3,6,8-9H2,(H,23,25)
InChIKeyQGFUONHYPCWJNL-UHFFFAOYSA-N
MW382.34 g/mol
LogP3.17
Rot. Bonds8

About N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-pyridin-3-ylpropanamide

N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-pyridin-3-ylpropanamide (PubChem CID 17420812) has the molecular formula C17H17F3N4O3 and a molecular weight of 382.34 g/mol. Its IUPAC name is N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-pyridin-3-ylpropanamide.

Molecular Properties

Compound NameN-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-pyridin-3-ylpropanamide
PubChem CID17420812
Molecular FormulaC17H17F3N4O3
Molecular Weight382.34 g/mol
Exact Mass382.13
IUPAC NameN-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-pyridin-3-ylpropanamide
SMILESO=C(CCc1cccnc1)NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17F3N4O3/c18-17(19,20)13-4-5-14(15(10-13)24(26)27)22-8-9-23-16(25)6-3-12-2-1-7-21-11-12/h1-2,4-5,7,10-11,22H,3,6,8-9H2,(H,23,25)
InChIKeyQGFUONHYPCWJNL-UHFFFAOYSA-N
XLogP3.17
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-nitro-4-(trifluoromethyl)anilino]-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]propanamide
CID 46476014
N-[2-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119501915
N-[2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]ethyl]furan-2-carboxamide
CID 55549465
2-(4-fluorophenyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide
CID 9276976
N-[2-(ethylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride
CID 119506796
N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-2-thiophen-2-ylacetamide
CID 9276937
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]propanamide
CID 24549926
2-(4-fluorophenoxy)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide
CID 9277134
N-(2-amino-2-methylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119627954
tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 2795746
(3S)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-phenylbutanamide
CID 9277077
2-(4-methylphenoxy)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide
CID 9012223

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-pyridin-3-ylpropanamide?
The IUPAC name of N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-pyridin-3-ylpropanamide (CID 17420812) is N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-pyridin-3-ylpropanamide.
What is the SMILES notation for N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-pyridin-3-ylpropanamide?
The canonical SMILES for N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-pyridin-3-ylpropanamide is O=C(CCc1cccnc1)NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-pyridin-3-ylpropanamide?
The InChIKey is QGFUONHYPCWJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O3/c18-17(19,20)13-4-5-14(15(10-13)24(26)27)22-8-9-23-16(25)6-3-12-2-1-7-21-11-12/h1-2,4-5,7,10-11,22H,3,6,8-9H2,(H,23,25).
What are the key properties of N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-pyridin-3-ylpropanamide?
N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-pyridin-3-ylpropanamide has a molecular weight of 382.34 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-pyridin-3-ylpropanamide is sourced from PubChem (CID 17420812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).