4-methyl-N-[(2-nitrophenyl)methyl]-2-phenyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide

C20H16F3N3O3S — CID 55664308

IUPAC4-methyl-N-[(2-nitrophenyl)methyl]-2-phenyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccccc2)sc1C(=O)N(Cc1ccccc1[N+](=O)[O-])CC(F)(F)F
InChIInChI=1S/C20H16F3N3O3S/c1-13-17(30-18(24-13)14-7-3-2-4-8-14)19(27)25(12-20(21,22)23)11-15-9-5-6-10-16(15)26(28)29/h2-10H,11-12H2,1H3
InChIKeyYHFDBSWZXRRGSO-UHFFFAOYSA-N
MW435.43 g/mol
LogP5.23
Rot. Bonds6

About 4-methyl-N-[(2-nitrophenyl)methyl]-2-phenyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide

4-methyl-N-[(2-nitrophenyl)methyl]-2-phenyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide (PubChem CID 55664308) has the molecular formula C20H16F3N3O3S and a molecular weight of 435.43 g/mol. Its IUPAC name is 4-methyl-N-[(2-nitrophenyl)methyl]-2-phenyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[(2-nitrophenyl)methyl]-2-phenyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide
PubChem CID55664308
Molecular FormulaC20H16F3N3O3S
Molecular Weight435.43 g/mol
Exact Mass435.09
IUPAC Name4-methyl-N-[(2-nitrophenyl)methyl]-2-phenyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccccc2)sc1C(=O)N(Cc1ccccc1[N+](=O)[O-])CC(F)(F)F
InChIInChI=1S/C20H16F3N3O3S/c1-13-17(30-18(24-13)14-7-3-2-4-8-14)19(27)25(12-20(21,22)23)11-15-9-5-6-10-16(15)26(28)29/h2-10H,11-12H2,1H3
InChIKeyYHFDBSWZXRRGSO-UHFFFAOYSA-N
XLogP5.23
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.43
LogP ≤ 55.23
H-Bond Donors ≤ 50
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

5-(benzenesulfonylmethyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)furan-2-carboxamide
CID 55664519
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 55923742
4-(5-methylthiophen-2-yl)-N-[(2-nitrophenyl)methyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
CID 55762461
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8724507
ethyl 2,4-dimethyl-5-[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 55664793
N-ethyl-N,4-dimethyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 134058026
N-[3-methyl-1-[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]-1-oxobutan-2-yl]benzamide
CID 55664426
2-(3,4-dimethoxyphenyl)-N-(2,2-dimethylpropyl)-4-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide
CID 56530794
1-(4-fluorophenyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
CID 112831048
3-acetamido-3-(4-methoxyphenyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 55762496
4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 4319506
N-[(2-nitrophenyl)methyl]-3-(1-phenylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)propanamide
CID 55762432

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(2-nitrophenyl)methyl]-2-phenyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-methyl-N-[(2-nitrophenyl)methyl]-2-phenyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide (CID 55664308) is 4-methyl-N-[(2-nitrophenyl)methyl]-2-phenyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-methyl-N-[(2-nitrophenyl)methyl]-2-phenyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-methyl-N-[(2-nitrophenyl)methyl]-2-phenyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide is Cc1nc(-c2ccccc2)sc1C(=O)N(Cc1ccccc1[N+](=O)[O-])CC(F)(F)F.
What is the InChIKey of 4-methyl-N-[(2-nitrophenyl)methyl]-2-phenyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is YHFDBSWZXRRGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O3S/c1-13-17(30-18(24-13)14-7-3-2-4-8-14)19(27)25(12-20(21,22)23)11-15-9-5-6-10-16(15)26(28)29/h2-10H,11-12H2,1H3.
What are the key properties of 4-methyl-N-[(2-nitrophenyl)methyl]-2-phenyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide?
4-methyl-N-[(2-nitrophenyl)methyl]-2-phenyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 435.43 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(2-nitrophenyl)methyl]-2-phenyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 55664308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).