N-[[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutan-2-ylidene]amino]-4-methoxybenzamide

C19H17ClF3N3O3 — CID 5153354

IUPACN-[[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutan-2-ylidene]amino]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NN=C(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H17ClF3N3O3/c1-11(25-26-18(28)12-3-6-14(29-2)7-4-12)9-17(27)24-13-5-8-16(20)15(10-13)19(21,22)23/h3-8,10H,9H2,1-2H3,(H,24,27)(H,26,28)
InChIKeyGBDPZBDRJTUTJO-UHFFFAOYSA-N
MW427.81 g/mol
LogP4.50
Rot. Bonds6

About N-[[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutan-2-ylidene]amino]-4-methoxybenzamide

N-[[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutan-2-ylidene]amino]-4-methoxybenzamide (PubChem CID 5153354) has the molecular formula C19H17ClF3N3O3 and a molecular weight of 427.81 g/mol. Its IUPAC name is N-[[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutan-2-ylidene]amino]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutan-2-ylidene]amino]-4-methoxybenzamide
PubChem CID5153354
Molecular FormulaC19H17ClF3N3O3
Molecular Weight427.81 g/mol
Exact Mass427.09
IUPAC NameN-[[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutan-2-ylidene]amino]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NN=C(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H17ClF3N3O3/c1-11(25-26-18(28)12-3-6-14(29-2)7-4-12)9-17(27)24-13-5-8-16(20)15(10-13)19(21,22)23/h3-8,10H,9H2,1-2H3,(H,24,27)(H,26,28)
InChIKeyGBDPZBDRJTUTJO-UHFFFAOYSA-N
XLogP4.50
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.81
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[2-(2-methoxyphenyl)acetyl]hydrazinylidene]butanamide
CID 4546488
N-[(Z)-(4-anilino-4-oxobutan-2-ylidene)amino]-4-methoxybenzamide
CID 6382258
3,4-dimethoxy-N-[(Z)-[4-(4-methoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 6035808
[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] acetate
CID 1254888
N-[(Z)-[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide
CID 6040738
4-chloro-N-[(E)-[4-(2,4-dimethoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 7225178
N-[(Z)-[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide
CID 6381242
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,5-dimethoxyphenyl)acetamide
CID 92670451
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)sulfonylpropanamide
CID 4301032
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4-methoxyphenyl)methylamino]propanamide
CID 109022550
4-acetamido-N-[[4-(4-acetamidoanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 5029798
4-methoxy-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 52545008

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutan-2-ylidene]amino]-4-methoxybenzamide?
The IUPAC name of N-[[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutan-2-ylidene]amino]-4-methoxybenzamide (CID 5153354) is N-[[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutan-2-ylidene]amino]-4-methoxybenzamide.
What is the SMILES notation for N-[[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutan-2-ylidene]amino]-4-methoxybenzamide?
The canonical SMILES for N-[[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutan-2-ylidene]amino]-4-methoxybenzamide is COc1ccc(C(=O)NN=C(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutan-2-ylidene]amino]-4-methoxybenzamide?
The InChIKey is GBDPZBDRJTUTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N3O3/c1-11(25-26-18(28)12-3-6-14(29-2)7-4-12)9-17(27)24-13-5-8-16(20)15(10-13)19(21,22)23/h3-8,10H,9H2,1-2H3,(H,24,27)(H,26,28).
What are the key properties of N-[[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutan-2-ylidene]amino]-4-methoxybenzamide?
N-[[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutan-2-ylidene]amino]-4-methoxybenzamide has a molecular weight of 427.81 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutan-2-ylidene]amino]-4-methoxybenzamide is sourced from PubChem (CID 5153354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).