N-[1-(4-chloroanilino)-1-oxopropan-2-yl]oxy-3,5-bis(trifluoromethyl)benzamide

C18H13ClF6N2O3 — CID 2726015

IUPACN-[1-(4-chloroanilino)-1-oxopropan-2-yl]oxy-3,5-bis(trifluoromethyl)benzamide
SMILESCC(ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H13ClF6N2O3/c1-9(15(28)26-14-4-2-13(19)3-5-14)30-27-16(29)10-6-11(17(20,21)22)8-12(7-10)18(23,24)25/h2-9H,1H3,(H,26,28)(H,27,29)
InChIKeyDSMXVSGJIDFLKP-UHFFFAOYSA-N
MW454.75 g/mol
LogP5.07
Rot. Bonds5

About N-[1-(4-chloroanilino)-1-oxopropan-2-yl]oxy-3,5-bis(trifluoromethyl)benzamide

N-[1-(4-chloroanilino)-1-oxopropan-2-yl]oxy-3,5-bis(trifluoromethyl)benzamide (PubChem CID 2726015) has the molecular formula C18H13ClF6N2O3 and a molecular weight of 454.75 g/mol. Its IUPAC name is N-[1-(4-chloroanilino)-1-oxopropan-2-yl]oxy-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(4-chloroanilino)-1-oxopropan-2-yl]oxy-3,5-bis(trifluoromethyl)benzamide
PubChem CID2726015
Molecular FormulaC18H13ClF6N2O3
Molecular Weight454.75 g/mol
Exact Mass454.05
IUPAC NameN-[1-(4-chloroanilino)-1-oxopropan-2-yl]oxy-3,5-bis(trifluoromethyl)benzamide
SMILESCC(ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H13ClF6N2O3/c1-9(15(28)26-14-4-2-13(19)3-5-14)30-27-16(29)10-6-11(17(20,21)22)8-12(7-10)18(23,24)25/h2-9H,1H3,(H,26,28)(H,27,29)
InChIKeyDSMXVSGJIDFLKP-UHFFFAOYSA-N
XLogP5.07
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.75
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4'-Chloro-M-toluanilide
CID 763862
N-(4-chlorophenyl)-3-(trifluoromethyl)benzamide
CID 850559
N-(3-(4-chlorophenylamino)propyl)-3,5-bis(trifluoromethyl)benzamide
CID 46190809
N-(2-(3-chlorophenylamino)-2-oxoethoxy)-3,5-bis(trifluoromethyl)benzamide
CID 46224733
N-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethoxy]-4-chlorobenzamide
CID 46224785
N-(3-(4-chlorophenylcarbamoyl)phenyl)-3,5-bis(trifluoromethyl)benzamide
CID 46224898
N-[1-(4-chloroanilino)-1-hydroxypropan-2-yl]oxy-3,5-bis(trifluoromethyl)benzamide
CID 46225302
N-(2-(4-chlorophenylamino)-2-oxoethoxy)-3,5-bis(trifluoromethyl)benzamide
CID 46225303
N-[3,5-bis(trifluoromethyl)phenyl]-3-chloro-benzamide
CID 71597897
N-[3,5-bis(trifluoromethyl)phenyl]-2-chloro-5-nitrobenzamide
CID 18228197
N-(4-chloro-2-fluorophenyl)-3-methylbenzamide
CID 896129
N-(2-anilino-2-oxoethoxy)-3,5-bis(trifluoromethyl)benzamide
CID 46224734

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chloroanilino)-1-oxopropan-2-yl]oxy-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(4-chloroanilino)-1-oxopropan-2-yl]oxy-3,5-bis(trifluoromethyl)benzamide (CID 2726015) is N-[1-(4-chloroanilino)-1-oxopropan-2-yl]oxy-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(4-chloroanilino)-1-oxopropan-2-yl]oxy-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(4-chloroanilino)-1-oxopropan-2-yl]oxy-3,5-bis(trifluoromethyl)benzamide is CC(ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chloroanilino)-1-oxopropan-2-yl]oxy-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is DSMXVSGJIDFLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF6N2O3/c1-9(15(28)26-14-4-2-13(19)3-5-14)30-27-16(29)10-6-11(17(20,21)22)8-12(7-10)18(23,24)25/h2-9H,1H3,(H,26,28)(H,27,29).
What are the key properties of N-[1-(4-chloroanilino)-1-oxopropan-2-yl]oxy-3,5-bis(trifluoromethyl)benzamide?
N-[1-(4-chloroanilino)-1-oxopropan-2-yl]oxy-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 454.75 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chloroanilino)-1-oxopropan-2-yl]oxy-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 2726015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).