4-(5-methylthiophen-2-yl)-N-[(2-nitrophenyl)methyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide

C18H17F3N2O4S — CID 55762461

IUPAC4-(5-methylthiophen-2-yl)-N-[(2-nitrophenyl)methyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
SMILESCc1ccc(C(=O)CCC(=O)N(Cc2ccccc2[N+](=O)[O-])CC(F)(F)F)s1
InChIInChI=1S/C18H17F3N2O4S/c1-12-6-8-16(28-12)15(24)7-9-17(25)22(11-18(19,20)21)10-13-4-2-3-5-14(13)23(26)27/h2-6,8H,7,9-11H2,1H3
InChIKeyVCHAYVZQIIPHPI-UHFFFAOYSA-N
MW414.41 g/mol
LogP4.52
Rot. Bonds8

About 4-(5-methylthiophen-2-yl)-N-[(2-nitrophenyl)methyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide

4-(5-methylthiophen-2-yl)-N-[(2-nitrophenyl)methyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 55762461) has the molecular formula C18H17F3N2O4S and a molecular weight of 414.41 g/mol. Its IUPAC name is 4-(5-methylthiophen-2-yl)-N-[(2-nitrophenyl)methyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name4-(5-methylthiophen-2-yl)-N-[(2-nitrophenyl)methyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID55762461
Molecular FormulaC18H17F3N2O4S
Molecular Weight414.41 g/mol
Exact Mass414.09
IUPAC Name4-(5-methylthiophen-2-yl)-N-[(2-nitrophenyl)methyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
SMILESCc1ccc(C(=O)CCC(=O)N(Cc2ccccc2[N+](=O)[O-])CC(F)(F)F)s1
InChIInChI=1S/C18H17F3N2O4S/c1-12-6-8-16(28-12)15(24)7-9-17(25)22(11-18(19,20)21)10-13-4-2-3-5-14(13)23(26)27/h2-6,8H,7,9-11H2,1H3
InChIKeyVCHAYVZQIIPHPI-UHFFFAOYSA-N
XLogP4.52
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 54.52
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

(2-nitrophenyl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 55367926
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 55923742
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[(2-nitrophenyl)methyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
CID 55873967
4-methyl-N-[(2-nitrophenyl)methyl]-2-phenyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide
CID 55664308
2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 55762267
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 55664792
ethyl 2,4-dimethyl-5-[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 55664793
N-[(2-chlorophenyl)methyl]-N-ethyl-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide
CID 55636728
N-[(2-nitrophenyl)methyl]-3-(1-phenylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)propanamide
CID 55762432
2-(3-methyl-2,4-dioxopyrimidin-1-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 55762365
3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 55664217
N-[3-methyl-1-[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]-1-oxobutan-2-yl]benzamide
CID 55664426

Frequently Asked Questions

What is the IUPAC name of 4-(5-methylthiophen-2-yl)-N-[(2-nitrophenyl)methyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of 4-(5-methylthiophen-2-yl)-N-[(2-nitrophenyl)methyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide (CID 55762461) is 4-(5-methylthiophen-2-yl)-N-[(2-nitrophenyl)methyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for 4-(5-methylthiophen-2-yl)-N-[(2-nitrophenyl)methyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for 4-(5-methylthiophen-2-yl)-N-[(2-nitrophenyl)methyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide is Cc1ccc(C(=O)CCC(=O)N(Cc2ccccc2[N+](=O)[O-])CC(F)(F)F)s1.
What is the InChIKey of 4-(5-methylthiophen-2-yl)-N-[(2-nitrophenyl)methyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is VCHAYVZQIIPHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O4S/c1-12-6-8-16(28-12)15(24)7-9-17(25)22(11-18(19,20)21)10-13-4-2-3-5-14(13)23(26)27/h2-6,8H,7,9-11H2,1H3.
What are the key properties of 4-(5-methylthiophen-2-yl)-N-[(2-nitrophenyl)methyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide?
4-(5-methylthiophen-2-yl)-N-[(2-nitrophenyl)methyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 414.41 g/mol, XLogP of 4.52, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylthiophen-2-yl)-N-[(2-nitrophenyl)methyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 55762461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).