N-[1-[(3E,5Z)-6-aminohexa-1,3,5-trien-3-yl]-3-methylpyrazol-4-yl]-N-ethyl-3-[methyl(3,3,3-trifluoropropyl)amino]propanamide

C19H28F3N5O — CID 148516100

IUPACN-[1-[(3E,5Z)-6-aminohexa-1,3,5-trien-3-yl]-3-methylpyrazol-4-yl]-N-ethyl-3-[methyl(3,3,3-trifluoropropyl)amino]propanamide
SMILESC=C/C(=C\C=C/N)n1cc(N(CC)C(=O)CCN(C)CCC(F)(F)F)c(C)n1
InChIInChI=1S/C19H28F3N5O/c1-5-16(8-7-11-23)27-14-17(15(3)24-27)26(6-2)18(28)9-12-25(4)13-10-19(20,21)22/h5,7-8,11,14H,1,6,9-10,12-13,23H2,2-4H3/b11-7-,16-8+
InChIKeyMNLREYOMPCOTFB-UZWVFUBISA-N
MW399.46 g/mol
LogP3.32
Rot. Bonds10

About N-[1-[(3E,5Z)-6-aminohexa-1,3,5-trien-3-yl]-3-methylpyrazol-4-yl]-N-ethyl-3-[methyl(3,3,3-trifluoropropyl)amino]propanamide

N-[1-[(3E,5Z)-6-aminohexa-1,3,5-trien-3-yl]-3-methylpyrazol-4-yl]-N-ethyl-3-[methyl(3,3,3-trifluoropropyl)amino]propanamide (PubChem CID 148516100) has the molecular formula C19H28F3N5O and a molecular weight of 399.46 g/mol. Its IUPAC name is N-[1-[(3E,5Z)-6-aminohexa-1,3,5-trien-3-yl]-3-methylpyrazol-4-yl]-N-ethyl-3-[methyl(3,3,3-trifluoropropyl)amino]propanamide.

Molecular Properties

Compound NameN-[1-[(3E,5Z)-6-aminohexa-1,3,5-trien-3-yl]-3-methylpyrazol-4-yl]-N-ethyl-3-[methyl(3,3,3-trifluoropropyl)amino]propanamide
PubChem CID148516100
Molecular FormulaC19H28F3N5O
Molecular Weight399.46 g/mol
Exact Mass399.22
IUPAC NameN-[1-[(3E,5Z)-6-aminohexa-1,3,5-trien-3-yl]-3-methylpyrazol-4-yl]-N-ethyl-3-[methyl(3,3,3-trifluoropropyl)amino]propanamide
SMILESC=C/C(=C\C=C/N)n1cc(N(CC)C(=O)CCN(C)CCC(F)(F)F)c(C)n1
InChIInChI=1S/C19H28F3N5O/c1-5-16(8-7-11-23)27-14-17(15(3)24-27)26(6-2)18(28)9-12-25(4)13-10-19(20,21)22/h5,7-8,11,14H,1,6,9-10,12-13,23H2,2-4H3/b11-7-,16-8+
InChIKeyMNLREYOMPCOTFB-UZWVFUBISA-N
XLogP3.32
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3E,5Z)-6-aminohexa-1,3,5-trien-3-yl]-3-methylpyrazol-4-yl]-N-ethyl-3-[methyl(3,3,3-trifluoropropyl)amino]propanamide?
The IUPAC name of N-[1-[(3E,5Z)-6-aminohexa-1,3,5-trien-3-yl]-3-methylpyrazol-4-yl]-N-ethyl-3-[methyl(3,3,3-trifluoropropyl)amino]propanamide (CID 148516100) is N-[1-[(3E,5Z)-6-aminohexa-1,3,5-trien-3-yl]-3-methylpyrazol-4-yl]-N-ethyl-3-[methyl(3,3,3-trifluoropropyl)amino]propanamide.
What is the SMILES notation for N-[1-[(3E,5Z)-6-aminohexa-1,3,5-trien-3-yl]-3-methylpyrazol-4-yl]-N-ethyl-3-[methyl(3,3,3-trifluoropropyl)amino]propanamide?
The canonical SMILES for N-[1-[(3E,5Z)-6-aminohexa-1,3,5-trien-3-yl]-3-methylpyrazol-4-yl]-N-ethyl-3-[methyl(3,3,3-trifluoropropyl)amino]propanamide is C=C/C(=C\C=C/N)n1cc(N(CC)C(=O)CCN(C)CCC(F)(F)F)c(C)n1.
What is the InChIKey of N-[1-[(3E,5Z)-6-aminohexa-1,3,5-trien-3-yl]-3-methylpyrazol-4-yl]-N-ethyl-3-[methyl(3,3,3-trifluoropropyl)amino]propanamide?
The InChIKey is MNLREYOMPCOTFB-UZWVFUBISA-N. The full InChI is InChI=1S/C19H28F3N5O/c1-5-16(8-7-11-23)27-14-17(15(3)24-27)26(6-2)18(28)9-12-25(4)13-10-19(20,21)22/h5,7-8,11,14H,1,6,9-10,12-13,23H2,2-4H3/b11-7-,16-8+.
What are the key properties of N-[1-[(3E,5Z)-6-aminohexa-1,3,5-trien-3-yl]-3-methylpyrazol-4-yl]-N-ethyl-3-[methyl(3,3,3-trifluoropropyl)amino]propanamide?
N-[1-[(3E,5Z)-6-aminohexa-1,3,5-trien-3-yl]-3-methylpyrazol-4-yl]-N-ethyl-3-[methyl(3,3,3-trifluoropropyl)amino]propanamide has a molecular weight of 399.46 g/mol, XLogP of 3.32, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3E,5Z)-6-aminohexa-1,3,5-trien-3-yl]-3-methylpyrazol-4-yl]-N-ethyl-3-[methyl(3,3,3-trifluoropropyl)amino]propanamide is sourced from PubChem (CID 148516100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).