[3-[[4-chloro-3-(trifluoromethoxy)benzoyl]amino]-4-fluoroanilino] 2,2-dimethylpropanoate

C19H17ClF4N2O4 — CID 175606056

IUPAC[3-[[4-chloro-3-(trifluoromethoxy)benzoyl]amino]-4-fluoroanilino] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ONc1ccc(F)c(NC(=O)c2ccc(Cl)c(OC(F)(F)F)c2)c1
InChIInChI=1S/C19H17ClF4N2O4/c1-18(2,3)17(28)30-26-11-5-7-13(21)14(9-11)25-16(27)10-4-6-12(20)15(8-10)29-19(22,23)24/h4-9,26H,1-3H3,(H,25,27)
InChIKeyYGEIDZVCUZCKOE-UHFFFAOYSA-N
MW448.80 g/mol
LogP5.55
Rot. Bonds5

About [3-[[4-chloro-3-(trifluoromethoxy)benzoyl]amino]-4-fluoroanilino] 2,2-dimethylpropanoate

[3-[[4-chloro-3-(trifluoromethoxy)benzoyl]amino]-4-fluoroanilino] 2,2-dimethylpropanoate (PubChem CID 175606056) has the molecular formula C19H17ClF4N2O4 and a molecular weight of 448.80 g/mol. Its IUPAC name is [3-[[4-chloro-3-(trifluoromethoxy)benzoyl]amino]-4-fluoroanilino] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-[[4-chloro-3-(trifluoromethoxy)benzoyl]amino]-4-fluoroanilino] 2,2-dimethylpropanoate
PubChem CID175606056
Molecular FormulaC19H17ClF4N2O4
Molecular Weight448.80 g/mol
Exact Mass448.08
IUPAC Name[3-[[4-chloro-3-(trifluoromethoxy)benzoyl]amino]-4-fluoroanilino] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ONc1ccc(F)c(NC(=O)c2ccc(Cl)c(OC(F)(F)F)c2)c1
InChIInChI=1S/C19H17ClF4N2O4/c1-18(2,3)17(28)30-26-11-5-7-13(21)14(9-11)25-16(27)10-4-6-12(20)15(8-10)29-19(22,23)24/h4-9,26H,1-3H3,(H,25,27)
InChIKeyYGEIDZVCUZCKOE-UHFFFAOYSA-N
XLogP5.55
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.80
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[[3-cyano-5-(trifluoromethyl)benzoyl]amino]-4-fluoroanilino] 2,2-dimethylpropanoate
CID 175606062
tert-butyl N-[3-[[3,4-bis(trifluoromethyl)benzoyl]amino]-4-fluorophenyl]carbamate
CID 137353813
N-(5-acetamido-2-fluorophenyl)-3-chloro-4,5-dimethoxybenzamide
CID 46555581
N-[4-chloro-2-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)benzamide
CID 2740405
tert-butyl N-[4-fluoro-3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]carbamate
CID 137353546
[4-fluoro-3-[(4-fluoro-3-methylbenzoyl)amino]phenyl]carbamic acid
CID 137353520
tert-butyl N-[3-[(4-ethoxy-3-methylbenzoyl)amino]-4-fluorophenyl]carbamate
CID 86938109
N-(3-amino-4-chlorophenyl)-4-fluoro-3-methoxybenzamide
CID 81283716
[3-[(3,4-difluorobenzoyl)amino]-4-fluorophenyl]carbamic acid
CID 137353706
N-(3,4-dichlorophenyl)-4-(trifluoromethoxy)benzamide
CID 18267923
N-(5-chloro-2-methylphenyl)-4-(trifluoromethoxy)benzamide
CID 2107466
3-amino-N-(5-chloro-2-fluorophenyl)-4-methoxybenzamide
CID 43438163

Frequently Asked Questions

What is the IUPAC name of [3-[[4-chloro-3-(trifluoromethoxy)benzoyl]amino]-4-fluoroanilino] 2,2-dimethylpropanoate?
The IUPAC name of [3-[[4-chloro-3-(trifluoromethoxy)benzoyl]amino]-4-fluoroanilino] 2,2-dimethylpropanoate (CID 175606056) is [3-[[4-chloro-3-(trifluoromethoxy)benzoyl]amino]-4-fluoroanilino] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-[[4-chloro-3-(trifluoromethoxy)benzoyl]amino]-4-fluoroanilino] 2,2-dimethylpropanoate?
The canonical SMILES for [3-[[4-chloro-3-(trifluoromethoxy)benzoyl]amino]-4-fluoroanilino] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ONc1ccc(F)c(NC(=O)c2ccc(Cl)c(OC(F)(F)F)c2)c1.
What is the InChIKey of [3-[[4-chloro-3-(trifluoromethoxy)benzoyl]amino]-4-fluoroanilino] 2,2-dimethylpropanoate?
The InChIKey is YGEIDZVCUZCKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF4N2O4/c1-18(2,3)17(28)30-26-11-5-7-13(21)14(9-11)25-16(27)10-4-6-12(20)15(8-10)29-19(22,23)24/h4-9,26H,1-3H3,(H,25,27).
What are the key properties of [3-[[4-chloro-3-(trifluoromethoxy)benzoyl]amino]-4-fluoroanilino] 2,2-dimethylpropanoate?
[3-[[4-chloro-3-(trifluoromethoxy)benzoyl]amino]-4-fluoroanilino] 2,2-dimethylpropanoate has a molecular weight of 448.80 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-chloro-3-(trifluoromethoxy)benzoyl]amino]-4-fluoroanilino] 2,2-dimethylpropanoate is sourced from PubChem (CID 175606056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).