N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide

C18H17F4N3O4 — CID 78866833

IUPACN-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
SMILESO=C(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NCC(O)c1ccc(F)cc1
InChIInChI=1S/C18H17F4N3O4/c19-13-4-1-11(2-5-13)16(26)10-24-17(27)7-8-23-14-6-3-12(18(20,21)22)9-15(14)25(28)29/h1-6,9,16,23,26H,7-8,10H2,(H,24,27)
InChIKeyCPBWXPQYCWYLNV-UHFFFAOYSA-N
MW415.34 g/mol
LogP3.40
Rot. Bonds8

About N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide

N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide (PubChem CID 78866833) has the molecular formula C18H17F4N3O4 and a molecular weight of 415.34 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
PubChem CID78866833
Molecular FormulaC18H17F4N3O4
Molecular Weight415.34 g/mol
Exact Mass415.12
IUPAC NameN-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
SMILESO=C(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NCC(O)c1ccc(F)cc1
InChIInChI=1S/C18H17F4N3O4/c19-13-4-1-11(2-5-13)16(26)10-24-17(27)7-8-23-14-6-3-12(18(20,21)22)9-15(14)25(28)29/h1-6,9,16,23,26H,7-8,10H2,(H,24,27)
InChIKeyCPBWXPQYCWYLNV-UHFFFAOYSA-N
XLogP3.40
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.34
LogP ≤ 53.40
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-amino-2-methylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119627954
2-(4-fluorophenyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide
CID 9276976
N-(5-fluoro-2-methylphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 8967586
3-(4-fluoro-2-nitroanilino)-N-(2-methylpropyl)propanamide
CID 114449280
N-[2-(ethylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride
CID 119506796
2,2-dimethyl-3-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]propanamide
CID 60557990
N-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 55834135
2-(4-fluorophenoxy)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide
CID 9277134
N-[2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]ethyl]furan-2-carboxamide
CID 55549465
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 55502080
N-[cyano-(2,4-difluorophenyl)methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 56584340

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The IUPAC name of N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide (CID 78866833) is N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The canonical SMILES for N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide is O=C(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NCC(O)c1ccc(F)cc1.
What is the InChIKey of N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The InChIKey is CPBWXPQYCWYLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N3O4/c19-13-4-1-11(2-5-13)16(26)10-24-17(27)7-8-23-14-6-3-12(18(20,21)22)9-15(14)25(28)29/h1-6,9,16,23,26H,7-8,10H2,(H,24,27).
What are the key properties of N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide has a molecular weight of 415.34 g/mol, XLogP of 3.40, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide is sourced from PubChem (CID 78866833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).