8-chloro-N,N-dimethyl-4-[[(3E)-5,5,5-trifluoro-3,4-dimethylpenta-1,3-dien-2-yl]amino]naphthalene-1-carboxamide

C20H20ClF3N2O — CID 89369739

IUPAC8-chloro-N,N-dimethyl-4-[[(3E)-5,5,5-trifluoro-3,4-dimethylpenta-1,3-dien-2-yl]amino]naphthalene-1-carboxamide
SMILESC=C(Nc1ccc(C(=O)N(C)C)c2c(Cl)cccc12)/C(C)=C(\C)C(F)(F)F
InChIInChI=1S/C20H20ClF3N2O/c1-11(12(2)20(22,23)24)13(3)25-17-10-9-15(19(27)26(4)5)18-14(17)7-6-8-16(18)21/h6-10,25H,3H2,1-2,4-5H3/b12-11+
InChIKeyOCXCLCRWBIBXPU-VAWYXSNFSA-N
MW396.84 g/mol
LogP6.02
Rot. Bonds4

About 8-chloro-N,N-dimethyl-4-[[(3E)-5,5,5-trifluoro-3,4-dimethylpenta-1,3-dien-2-yl]amino]naphthalene-1-carboxamide

8-chloro-N,N-dimethyl-4-[[(3E)-5,5,5-trifluoro-3,4-dimethylpenta-1,3-dien-2-yl]amino]naphthalene-1-carboxamide (PubChem CID 89369739) has the molecular formula C20H20ClF3N2O and a molecular weight of 396.84 g/mol. Its IUPAC name is 8-chloro-N,N-dimethyl-4-[[(3E)-5,5,5-trifluoro-3,4-dimethylpenta-1,3-dien-2-yl]amino]naphthalene-1-carboxamide.

Molecular Properties

Compound Name8-chloro-N,N-dimethyl-4-[[(3E)-5,5,5-trifluoro-3,4-dimethylpenta-1,3-dien-2-yl]amino]naphthalene-1-carboxamide
PubChem CID89369739
Molecular FormulaC20H20ClF3N2O
Molecular Weight396.84 g/mol
Exact Mass396.12
IUPAC Name8-chloro-N,N-dimethyl-4-[[(3E)-5,5,5-trifluoro-3,4-dimethylpenta-1,3-dien-2-yl]amino]naphthalene-1-carboxamide
SMILESC=C(Nc1ccc(C(=O)N(C)C)c2c(Cl)cccc12)/C(C)=C(\C)C(F)(F)F
InChIInChI=1S/C20H20ClF3N2O/c1-11(12(2)20(22,23)24)13(3)25-17-10-9-15(19(27)26(4)5)18-14(17)7-6-8-16(18)21/h6-10,25H,3H2,1-2,4-5H3/b12-11+
InChIKeyOCXCLCRWBIBXPU-VAWYXSNFSA-N
XLogP6.02
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.84
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N,N-dimethyl-4-[[(3E)-5,5,5-trifluoro-3,4-dimethylpenta-1,3-dien-2-yl]amino]naphthalene-1-carboxamide?
The IUPAC name of 8-chloro-N,N-dimethyl-4-[[(3E)-5,5,5-trifluoro-3,4-dimethylpenta-1,3-dien-2-yl]amino]naphthalene-1-carboxamide (CID 89369739) is 8-chloro-N,N-dimethyl-4-[[(3E)-5,5,5-trifluoro-3,4-dimethylpenta-1,3-dien-2-yl]amino]naphthalene-1-carboxamide.
What is the SMILES notation for 8-chloro-N,N-dimethyl-4-[[(3E)-5,5,5-trifluoro-3,4-dimethylpenta-1,3-dien-2-yl]amino]naphthalene-1-carboxamide?
The canonical SMILES for 8-chloro-N,N-dimethyl-4-[[(3E)-5,5,5-trifluoro-3,4-dimethylpenta-1,3-dien-2-yl]amino]naphthalene-1-carboxamide is C=C(Nc1ccc(C(=O)N(C)C)c2c(Cl)cccc12)/C(C)=C(\C)C(F)(F)F.
What is the InChIKey of 8-chloro-N,N-dimethyl-4-[[(3E)-5,5,5-trifluoro-3,4-dimethylpenta-1,3-dien-2-yl]amino]naphthalene-1-carboxamide?
The InChIKey is OCXCLCRWBIBXPU-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H20ClF3N2O/c1-11(12(2)20(22,23)24)13(3)25-17-10-9-15(19(27)26(4)5)18-14(17)7-6-8-16(18)21/h6-10,25H,3H2,1-2,4-5H3/b12-11+.
What are the key properties of 8-chloro-N,N-dimethyl-4-[[(3E)-5,5,5-trifluoro-3,4-dimethylpenta-1,3-dien-2-yl]amino]naphthalene-1-carboxamide?
8-chloro-N,N-dimethyl-4-[[(3E)-5,5,5-trifluoro-3,4-dimethylpenta-1,3-dien-2-yl]amino]naphthalene-1-carboxamide has a molecular weight of 396.84 g/mol, XLogP of 6.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N,N-dimethyl-4-[[(3E)-5,5,5-trifluoro-3,4-dimethylpenta-1,3-dien-2-yl]amino]naphthalene-1-carboxamide is sourced from PubChem (CID 89369739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).