N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide

C17H18F3N5O5 — CID 46477655

IUPACN-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
SMILESCc1cc(NC(=O)CN(C)C(=O)CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])no1
InChIInChI=1S/C17H18F3N5O5/c1-10-7-14(23-30-10)22-15(26)9-24(2)16(27)5-6-21-12-4-3-11(17(18,19)20)8-13(12)25(28)29/h3-4,7-8,21H,5-6,9H2,1-2H3,(H,22,23,26)
InChIKeyKEFIZTZRCIBYJM-UHFFFAOYSA-N
MW429.36 g/mol
LogP2.81
Rot. Bonds8

About N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide

N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide (PubChem CID 46477655) has the molecular formula C17H18F3N5O5 and a molecular weight of 429.36 g/mol. Its IUPAC name is N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide.

Molecular Properties

Compound NameN-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
PubChem CID46477655
Molecular FormulaC17H18F3N5O5
Molecular Weight429.36 g/mol
Exact Mass429.13
IUPAC NameN-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
SMILESCc1cc(NC(=O)CN(C)C(=O)CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])no1
InChIInChI=1S/C17H18F3N5O5/c1-10-7-14(23-30-10)22-15(26)9-24(2)16(27)5-6-21-12-4-3-11(17(18,19)20)8-13(12)25(28)29/h3-4,7-8,21H,5-6,9H2,1-2H3,(H,22,23,26)
InChIKeyKEFIZTZRCIBYJM-UHFFFAOYSA-N
XLogP2.81
TPSA130.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.36
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(3-amino-2,2-dimethylpropyl)-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119654510
methyl 2-[(2-methoxy-2-oxoethyl)-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]amino]acetate
CID 56580563
2-[cyclopropyl-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]amino]acetic acid
CID 119194560
N-[2-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119501915
N-(5-fluoro-2-methylphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 8967586
N-(2-amino-2-methylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119627954
2,2-dimethyl-3-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]propanamide
CID 60557990
N-(5-methyl-1,2-oxazol-3-yl)-2-[methyl-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]acetamide
CID 51267555
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 25409026
N-tert-butyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide
CID 46539790
N-[2-(ethylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride
CID 119506796
3-(cyclopropylamino)-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]propanamide
CID 60946463

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The IUPAC name of N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide (CID 46477655) is N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide.
What is the SMILES notation for N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The canonical SMILES for N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide is Cc1cc(NC(=O)CN(C)C(=O)CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])no1.
What is the InChIKey of N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The InChIKey is KEFIZTZRCIBYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5O5/c1-10-7-14(23-30-10)22-15(26)9-24(2)16(27)5-6-21-12-4-3-11(17(18,19)20)8-13(12)25(28)29/h3-4,7-8,21H,5-6,9H2,1-2H3,(H,22,23,26).
What are the key properties of N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide has a molecular weight of 429.36 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide is sourced from PubChem (CID 46477655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).