3-[4-[(3E,5Z)-6-aminohepta-1,3,5-trien-3-yl]piperazin-1-yl]-1-[(3R)-3-[[(3E,5Z)-7-amino-2-(trifluoromethyl)hepta-1,3,5-trien-4-yl]amino]pyrrolidin-1-yl]propan-1-one

C26H39F3N6O — CID 89025280

IUPAC3-[4-[(3E,5Z)-6-aminohepta-1,3,5-trien-3-yl]piperazin-1-yl]-1-[(3R)-3-[[(3E,5Z)-7-amino-2-(trifluoromethyl)hepta-1,3,5-trien-4-yl]amino]pyrrolidin-1-yl]propan-1-one
SMILESC=C/C(=C\C=C(\C)N)N1CCN(CCC(=O)N2CC[C@@H](NC(/C=C\CN)=C/C(=C)C(F)(F)F)C2)CC1
InChIInChI=1S/C26H39F3N6O/c1-4-24(8-7-21(3)31)34-16-14-33(15-17-34)12-10-25(36)35-13-9-23(19-35)32-22(6-5-11-30)18-20(2)26(27,28)29/h4-8,18,23,32H,1-2,9-17,19,30-31H2,3H3/b6-5-,21-7-,22-18+,24-8+/t23-/m1/s1
InChIKeyDEPWYDQCFCUFNJ-LAQTUJHXSA-N
MW508.63 g/mol
LogP2.63
Rot. Bonds11

About 3-[4-[(3E,5Z)-6-aminohepta-1,3,5-trien-3-yl]piperazin-1-yl]-1-[(3R)-3-[[(3E,5Z)-7-amino-2-(trifluoromethyl)hepta-1,3,5-trien-4-yl]amino]pyrrolidin-1-yl]propan-1-one

3-[4-[(3E,5Z)-6-aminohepta-1,3,5-trien-3-yl]piperazin-1-yl]-1-[(3R)-3-[[(3E,5Z)-7-amino-2-(trifluoromethyl)hepta-1,3,5-trien-4-yl]amino]pyrrolidin-1-yl]propan-1-one (PubChem CID 89025280) has the molecular formula C26H39F3N6O and a molecular weight of 508.63 g/mol. Its IUPAC name is 3-[4-[(3E,5Z)-6-aminohepta-1,3,5-trien-3-yl]piperazin-1-yl]-1-[(3R)-3-[[(3E,5Z)-7-amino-2-(trifluoromethyl)hepta-1,3,5-trien-4-yl]amino]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-[(3E,5Z)-6-aminohepta-1,3,5-trien-3-yl]piperazin-1-yl]-1-[(3R)-3-[[(3E,5Z)-7-amino-2-(trifluoromethyl)hepta-1,3,5-trien-4-yl]amino]pyrrolidin-1-yl]propan-1-one
PubChem CID89025280
Molecular FormulaC26H39F3N6O
Molecular Weight508.63 g/mol
Exact Mass508.31
IUPAC Name3-[4-[(3E,5Z)-6-aminohepta-1,3,5-trien-3-yl]piperazin-1-yl]-1-[(3R)-3-[[(3E,5Z)-7-amino-2-(trifluoromethyl)hepta-1,3,5-trien-4-yl]amino]pyrrolidin-1-yl]propan-1-one
SMILESC=C/C(=C\C=C(\C)N)N1CCN(CCC(=O)N2CC[C@@H](NC(/C=C\CN)=C/C(=C)C(F)(F)F)C2)CC1
InChIInChI=1S/C26H39F3N6O/c1-4-24(8-7-21(3)31)34-16-14-33(15-17-34)12-10-25(36)35-13-9-23(19-35)32-22(6-5-11-30)18-20(2)26(27,28)29/h4-8,18,23,32H,1-2,9-17,19,30-31H2,3H3/b6-5-,21-7-,22-18+,24-8+/t23-/m1/s1
InChIKeyDEPWYDQCFCUFNJ-LAQTUJHXSA-N
XLogP2.63
TPSA90.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.63
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4-[(3E,5Z)-6-aminohepta-1,3,5-trien-3-yl]piperazin-1-yl]-1-[(3R)-3-[[(3E,5Z)-7-amino-2-(trifluoromethyl)hepta-1,3,5-trien-4-yl]amino]pyrrolidin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3E,5Z)-6-aminohepta-1,3,5-trien-3-yl]piperazin-1-yl]-1-[(3R)-3-[[(3E,5Z)-7-amino-2-(trifluoromethyl)hepta-1,3,5-trien-4-yl]amino]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-[4-[(3E,5Z)-6-aminohepta-1,3,5-trien-3-yl]piperazin-1-yl]-1-[(3R)-3-[[(3E,5Z)-7-amino-2-(trifluoromethyl)hepta-1,3,5-trien-4-yl]amino]pyrrolidin-1-yl]propan-1-one (CID 89025280) is 3-[4-[(3E,5Z)-6-aminohepta-1,3,5-trien-3-yl]piperazin-1-yl]-1-[(3R)-3-[[(3E,5Z)-7-amino-2-(trifluoromethyl)hepta-1,3,5-trien-4-yl]amino]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-[(3E,5Z)-6-aminohepta-1,3,5-trien-3-yl]piperazin-1-yl]-1-[(3R)-3-[[(3E,5Z)-7-amino-2-(trifluoromethyl)hepta-1,3,5-trien-4-yl]amino]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-[(3E,5Z)-6-aminohepta-1,3,5-trien-3-yl]piperazin-1-yl]-1-[(3R)-3-[[(3E,5Z)-7-amino-2-(trifluoromethyl)hepta-1,3,5-trien-4-yl]amino]pyrrolidin-1-yl]propan-1-one is C=C/C(=C\C=C(\C)N)N1CCN(CCC(=O)N2CC[C@@H](NC(/C=C\CN)=C/C(=C)C(F)(F)F)C2)CC1.
What is the InChIKey of 3-[4-[(3E,5Z)-6-aminohepta-1,3,5-trien-3-yl]piperazin-1-yl]-1-[(3R)-3-[[(3E,5Z)-7-amino-2-(trifluoromethyl)hepta-1,3,5-trien-4-yl]amino]pyrrolidin-1-yl]propan-1-one?
The InChIKey is DEPWYDQCFCUFNJ-LAQTUJHXSA-N. The full InChI is InChI=1S/C26H39F3N6O/c1-4-24(8-7-21(3)31)34-16-14-33(15-17-34)12-10-25(36)35-13-9-23(19-35)32-22(6-5-11-30)18-20(2)26(27,28)29/h4-8,18,23,32H,1-2,9-17,19,30-31H2,3H3/b6-5-,21-7-,22-18+,24-8+/t23-/m1/s1.
What are the key properties of 3-[4-[(3E,5Z)-6-aminohepta-1,3,5-trien-3-yl]piperazin-1-yl]-1-[(3R)-3-[[(3E,5Z)-7-amino-2-(trifluoromethyl)hepta-1,3,5-trien-4-yl]amino]pyrrolidin-1-yl]propan-1-one?
3-[4-[(3E,5Z)-6-aminohepta-1,3,5-trien-3-yl]piperazin-1-yl]-1-[(3R)-3-[[(3E,5Z)-7-amino-2-(trifluoromethyl)hepta-1,3,5-trien-4-yl]amino]pyrrolidin-1-yl]propan-1-one has a molecular weight of 508.63 g/mol, XLogP of 2.63, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3E,5Z)-6-aminohepta-1,3,5-trien-3-yl]piperazin-1-yl]-1-[(3R)-3-[[(3E,5Z)-7-amino-2-(trifluoromethyl)hepta-1,3,5-trien-4-yl]amino]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 89025280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).