2-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienoxy]-N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methylpropanamide

C28H29ClF3N3O2 — CID 89225064

IUPAC2-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienoxy]-N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methylpropanamide
SMILESC=C/C(=C\C=C(/N)OC(C)(C)C(=O)NC(C)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1)C(F)(F)F
InChIInChI=1S/C28H29ClF3N3O2/c1-5-22(28(30,31)32)11-14-25(34)37-27(3,4)26(36)35-18(2)24(16-19-9-12-23(29)13-10-19)21-8-6-7-20(15-21)17-33/h5-15,18,24H,1,16,34H2,2-4H3,(H,35,36)/b22-11+,25-14+
InChIKeyCDCNPGKVVKYRDL-HKPCAXFRSA-N
MW532.01 g/mol
LogP6.31
Rot. Bonds10

About 2-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienoxy]-N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methylpropanamide

2-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienoxy]-N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methylpropanamide (PubChem CID 89225064) has the molecular formula C28H29ClF3N3O2 and a molecular weight of 532.01 g/mol. Its IUPAC name is 2-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienoxy]-N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienoxy]-N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methylpropanamide
PubChem CID89225064
Molecular FormulaC28H29ClF3N3O2
Molecular Weight532.01 g/mol
Exact Mass531.19
IUPAC Name2-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienoxy]-N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methylpropanamide
SMILESC=C/C(=C\C=C(/N)OC(C)(C)C(=O)NC(C)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1)C(F)(F)F
InChIInChI=1S/C28H29ClF3N3O2/c1-5-22(28(30,31)32)11-14-25(34)37-27(3,4)26(36)35-18(2)24(16-19-9-12-23(29)13-10-19)21-8-6-7-20(15-21)17-33/h5-15,18,24H,1,16,34H2,2-4H3,(H,35,36)/b22-11+,25-14+
InChIKeyCDCNPGKVVKYRDL-HKPCAXFRSA-N
XLogP6.31
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.01
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienoxy]-N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methylpropanamide?
The IUPAC name of 2-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienoxy]-N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methylpropanamide (CID 89225064) is 2-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienoxy]-N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methylpropanamide.
What is the SMILES notation for 2-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienoxy]-N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methylpropanamide?
The canonical SMILES for 2-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienoxy]-N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methylpropanamide is C=C/C(=C\C=C(/N)OC(C)(C)C(=O)NC(C)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1)C(F)(F)F.
What is the InChIKey of 2-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienoxy]-N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methylpropanamide?
The InChIKey is CDCNPGKVVKYRDL-HKPCAXFRSA-N. The full InChI is InChI=1S/C28H29ClF3N3O2/c1-5-22(28(30,31)32)11-14-25(34)37-27(3,4)26(36)35-18(2)24(16-19-9-12-23(29)13-10-19)21-8-6-7-20(15-21)17-33/h5-15,18,24H,1,16,34H2,2-4H3,(H,35,36)/b22-11+,25-14+.
What are the key properties of 2-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienoxy]-N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methylpropanamide?
2-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienoxy]-N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methylpropanamide has a molecular weight of 532.01 g/mol, XLogP of 6.31, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienoxy]-N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 89225064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).