N-[1-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-2-phenylethyl]thiophene-2-carboxamide

C20H14ClF3N2O2S — CID 3109877

IUPACN-[1-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-2-phenylethyl]thiophene-2-carboxamide
SMILESO=C(NC(Nc1cc(C(F)(F)F)ccc1Cl)C(=O)c1ccccc1)c1cccs1
InChIInChI=1S/C20H14ClF3N2O2S/c21-14-9-8-13(20(22,23)24)11-15(14)25-18(17(27)12-5-2-1-3-6-12)26-19(28)16-7-4-10-29-16/h1-11,18,25H,(H,26,28)
InChIKeyZWRVFBCLONJHIQ-UHFFFAOYSA-N
MW438.86 g/mol
LogP5.47
Rot. Bonds6

About N-[1-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-2-phenylethyl]thiophene-2-carboxamide

N-[1-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-2-phenylethyl]thiophene-2-carboxamide (PubChem CID 3109877) has the molecular formula C20H14ClF3N2O2S and a molecular weight of 438.86 g/mol. Its IUPAC name is N-[1-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-2-phenylethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-2-phenylethyl]thiophene-2-carboxamide
PubChem CID3109877
Molecular FormulaC20H14ClF3N2O2S
Molecular Weight438.86 g/mol
Exact Mass438.04
IUPAC NameN-[1-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-2-phenylethyl]thiophene-2-carboxamide
SMILESO=C(NC(Nc1cc(C(F)(F)F)ccc1Cl)C(=O)c1ccccc1)c1cccs1
InChIInChI=1S/C20H14ClF3N2O2S/c21-14-9-8-13(20(22,23)24)11-15(14)25-18(17(27)12-5-2-1-3-6-12)26-19(28)16-7-4-10-29-16/h1-11,18,25H,(H,26,28)
InChIKeyZWRVFBCLONJHIQ-UHFFFAOYSA-N
XLogP5.47
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.86
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-(naphthalen-2-ylamino)-2-oxo-2-phenylethyl]thiophene-2-carboxamide
CID 1000427
N-[1-(4-bromoanilino)-2-oxo-2-phenylethyl]thiophene-2-carboxamide
CID 3109865
N-[(1S)-1-(4-bromoanilino)-2-oxo-2-phenylethyl]thiophene-2-carboxamide
CID 985107
N-[(1S)-1-(3-methylanilino)-2-oxo-2-phenylethyl]thiophene-2-carboxamide
CID 7329890
N-[(1R)-2-oxo-2-phenyl-1-[3-(trifluoromethyl)anilino]ethyl]benzamide
CID 1271854
N'-[3-(trifluoromethyl)benzoyl]thiophene-2-carbohydrazide
CID 7979324
N-[(1R)-1-(5-chloro-2-methoxyanilino)-2-oxo-2-thiophen-2-ylethyl]benzamide
CID 1323835
N-[1-(benzylamino)-2-oxo-2-phenylethyl]thiophene-2-carboxamide
CID 4526208
N-[1-(3-chloro-4-methoxyanilino)-2-oxo-2-thiophen-2-ylethyl]benzamide
CID 2918908
N-[3-[2-chloro-5-(trifluoromethyl)anilino]-3-oxopropyl]benzamide
CID 17154442
N-[2-chloro-5-[[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 60583690
N-[(1R)-2-oxo-2-phenyl-1-piperidin-1-ium-1-ylethyl]thiophene-2-carboxamide
CID 7405169

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-2-phenylethyl]thiophene-2-carboxamide?
The IUPAC name of N-[1-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-2-phenylethyl]thiophene-2-carboxamide (CID 3109877) is N-[1-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-2-phenylethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-2-phenylethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-2-phenylethyl]thiophene-2-carboxamide is O=C(NC(Nc1cc(C(F)(F)F)ccc1Cl)C(=O)c1ccccc1)c1cccs1.
What is the InChIKey of N-[1-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-2-phenylethyl]thiophene-2-carboxamide?
The InChIKey is ZWRVFBCLONJHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N2O2S/c21-14-9-8-13(20(22,23)24)11-15(14)25-18(17(27)12-5-2-1-3-6-12)26-19(28)16-7-4-10-29-16/h1-11,18,25H,(H,26,28).
What are the key properties of N-[1-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-2-phenylethyl]thiophene-2-carboxamide?
N-[1-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-2-phenylethyl]thiophene-2-carboxamide has a molecular weight of 438.86 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-2-phenylethyl]thiophene-2-carboxamide is sourced from PubChem (CID 3109877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).