N-[(1Z,3E)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]-2-(2-propan-2-yloxyphenoxy)-5-(trifluoromethyl)benzamide

C23H23F3N2O4 — CID 126636677

IUPACN-[(1Z,3E)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]-2-(2-propan-2-yloxyphenoxy)-5-(trifluoromethyl)benzamide
SMILESCN/C=C\C(=C/C=O)NC(=O)c1cc(C(F)(F)F)ccc1Oc1ccccc1OC(C)C
InChIInChI=1S/C23H23F3N2O4/c1-15(2)31-20-6-4-5-7-21(20)32-19-9-8-16(23(24,25)26)14-18(19)22(30)28-17(11-13-29)10-12-27-3/h4-15,27H,1-3H3,(H,28,30)/b12-10-,17-11+
InChIKeyMRWHMGZORZBNNW-KCILXYFRSA-N
MW448.44 g/mol
LogP4.83
Rot. Bonds9

About N-[(1Z,3E)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]-2-(2-propan-2-yloxyphenoxy)-5-(trifluoromethyl)benzamide

N-[(1Z,3E)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]-2-(2-propan-2-yloxyphenoxy)-5-(trifluoromethyl)benzamide (PubChem CID 126636677) has the molecular formula C23H23F3N2O4 and a molecular weight of 448.44 g/mol. Its IUPAC name is N-[(1Z,3E)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]-2-(2-propan-2-yloxyphenoxy)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(1Z,3E)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]-2-(2-propan-2-yloxyphenoxy)-5-(trifluoromethyl)benzamide
PubChem CID126636677
Molecular FormulaC23H23F3N2O4
Molecular Weight448.44 g/mol
Exact Mass448.16
IUPAC NameN-[(1Z,3E)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]-2-(2-propan-2-yloxyphenoxy)-5-(trifluoromethyl)benzamide
SMILESCN/C=C\C(=C/C=O)NC(=O)c1cc(C(F)(F)F)ccc1Oc1ccccc1OC(C)C
InChIInChI=1S/C23H23F3N2O4/c1-15(2)31-20-6-4-5-7-21(20)32-19-9-8-16(23(24,25)26)14-18(19)22(30)28-17(11-13-29)10-12-27-3/h4-15,27H,1-3H3,(H,28,30)/b12-10-,17-11+
InChIKeyMRWHMGZORZBNNW-KCILXYFRSA-N
XLogP4.83
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1Z,3E)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]-2-(2-propan-2-yloxyphenoxy)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[(1Z,3E)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]-2-(2-propan-2-yloxyphenoxy)-5-(trifluoromethyl)benzamide (CID 126636677) is N-[(1Z,3E)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]-2-(2-propan-2-yloxyphenoxy)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(1Z,3E)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]-2-(2-propan-2-yloxyphenoxy)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(1Z,3E)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]-2-(2-propan-2-yloxyphenoxy)-5-(trifluoromethyl)benzamide is CN/C=C\C(=C/C=O)NC(=O)c1cc(C(F)(F)F)ccc1Oc1ccccc1OC(C)C.
What is the InChIKey of N-[(1Z,3E)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]-2-(2-propan-2-yloxyphenoxy)-5-(trifluoromethyl)benzamide?
The InChIKey is MRWHMGZORZBNNW-KCILXYFRSA-N. The full InChI is InChI=1S/C23H23F3N2O4/c1-15(2)31-20-6-4-5-7-21(20)32-19-9-8-16(23(24,25)26)14-18(19)22(30)28-17(11-13-29)10-12-27-3/h4-15,27H,1-3H3,(H,28,30)/b12-10-,17-11+.
What are the key properties of N-[(1Z,3E)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]-2-(2-propan-2-yloxyphenoxy)-5-(trifluoromethyl)benzamide?
N-[(1Z,3E)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]-2-(2-propan-2-yloxyphenoxy)-5-(trifluoromethyl)benzamide has a molecular weight of 448.44 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,3E)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]-2-(2-propan-2-yloxyphenoxy)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 126636677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).