2-[(2Z,4E)-6-pyrimidin-2-ylhexa-2,4-dien-2-yl]imino-1-[(3R)-3-[[6-(trifluoromethyl)-1,3-dihydroazepin-2-ylidene]amino]piperidin-1-yl]propan-1-one

C25H29F3N6O — CID 137317159

IUPAC2-[(2Z,4E)-6-pyrimidin-2-ylhexa-2,4-dien-2-yl]imino-1-[(3R)-3-[[6-(trifluoromethyl)-1,3-dihydroazepin-2-ylidene]amino]piperidin-1-yl]propan-1-one
SMILESCC(=C/C=C/Cc1ncccn1)/N=C(\C)C(=O)N1CCC[C@@H](/N=C2\CC=CC(C(F)(F)F)=CN2)C1
InChIInChI=1S/C25H29F3N6O/c1-18(8-3-4-11-22-29-13-7-14-30-22)32-19(2)24(35)34-15-6-10-21(17-34)33-23-12-5-9-20(16-31-23)25(26,27)28/h3-5,7-9,13-14,16,21H,6,10-12,15,17H2,1-2H3,(H,31,33)/b4-3+,18-8-,32-19+/t21-/m1/s1
InChIKeyMBAQSRXMOCSDFC-MQMNJQBKSA-N
MW486.54 g/mol
LogP4.33
Rot. Bonds6

About 2-[(2Z,4E)-6-pyrimidin-2-ylhexa-2,4-dien-2-yl]imino-1-[(3R)-3-[[6-(trifluoromethyl)-1,3-dihydroazepin-2-ylidene]amino]piperidin-1-yl]propan-1-one

2-[(2Z,4E)-6-pyrimidin-2-ylhexa-2,4-dien-2-yl]imino-1-[(3R)-3-[[6-(trifluoromethyl)-1,3-dihydroazepin-2-ylidene]amino]piperidin-1-yl]propan-1-one (PubChem CID 137317159) has the molecular formula C25H29F3N6O and a molecular weight of 486.54 g/mol. Its IUPAC name is 2-[(2Z,4E)-6-pyrimidin-2-ylhexa-2,4-dien-2-yl]imino-1-[(3R)-3-[[6-(trifluoromethyl)-1,3-dihydroazepin-2-ylidene]amino]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-[(2Z,4E)-6-pyrimidin-2-ylhexa-2,4-dien-2-yl]imino-1-[(3R)-3-[[6-(trifluoromethyl)-1,3-dihydroazepin-2-ylidene]amino]piperidin-1-yl]propan-1-one
PubChem CID137317159
Molecular FormulaC25H29F3N6O
Molecular Weight486.54 g/mol
Exact Mass486.24
IUPAC Name2-[(2Z,4E)-6-pyrimidin-2-ylhexa-2,4-dien-2-yl]imino-1-[(3R)-3-[[6-(trifluoromethyl)-1,3-dihydroazepin-2-ylidene]amino]piperidin-1-yl]propan-1-one
SMILESCC(=C/C=C/Cc1ncccn1)/N=C(\C)C(=O)N1CCC[C@@H](/N=C2\CC=CC(C(F)(F)F)=CN2)C1
InChIInChI=1S/C25H29F3N6O/c1-18(8-3-4-11-22-29-13-7-14-30-22)32-19(2)24(35)34-15-6-10-21(17-34)33-23-12-5-9-20(16-31-23)25(26,27)28/h3-5,7-9,13-14,16,21H,6,10-12,15,17H2,1-2H3,(H,31,33)/b4-3+,18-8-,32-19+/t21-/m1/s1
InChIKeyMBAQSRXMOCSDFC-MQMNJQBKSA-N
XLogP4.33
TPSA82.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,4E)-6-pyrimidin-2-ylhexa-2,4-dien-2-yl]imino-1-[(3R)-3-[[6-(trifluoromethyl)-1,3-dihydroazepin-2-ylidene]amino]piperidin-1-yl]propan-1-one?
The IUPAC name of 2-[(2Z,4E)-6-pyrimidin-2-ylhexa-2,4-dien-2-yl]imino-1-[(3R)-3-[[6-(trifluoromethyl)-1,3-dihydroazepin-2-ylidene]amino]piperidin-1-yl]propan-1-one (CID 137317159) is 2-[(2Z,4E)-6-pyrimidin-2-ylhexa-2,4-dien-2-yl]imino-1-[(3R)-3-[[6-(trifluoromethyl)-1,3-dihydroazepin-2-ylidene]amino]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-[(2Z,4E)-6-pyrimidin-2-ylhexa-2,4-dien-2-yl]imino-1-[(3R)-3-[[6-(trifluoromethyl)-1,3-dihydroazepin-2-ylidene]amino]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-[(2Z,4E)-6-pyrimidin-2-ylhexa-2,4-dien-2-yl]imino-1-[(3R)-3-[[6-(trifluoromethyl)-1,3-dihydroazepin-2-ylidene]amino]piperidin-1-yl]propan-1-one is CC(=C/C=C/Cc1ncccn1)/N=C(\C)C(=O)N1CCC[C@@H](/N=C2\CC=CC(C(F)(F)F)=CN2)C1.
What is the InChIKey of 2-[(2Z,4E)-6-pyrimidin-2-ylhexa-2,4-dien-2-yl]imino-1-[(3R)-3-[[6-(trifluoromethyl)-1,3-dihydroazepin-2-ylidene]amino]piperidin-1-yl]propan-1-one?
The InChIKey is MBAQSRXMOCSDFC-MQMNJQBKSA-N. The full InChI is InChI=1S/C25H29F3N6O/c1-18(8-3-4-11-22-29-13-7-14-30-22)32-19(2)24(35)34-15-6-10-21(17-34)33-23-12-5-9-20(16-31-23)25(26,27)28/h3-5,7-9,13-14,16,21H,6,10-12,15,17H2,1-2H3,(H,31,33)/b4-3+,18-8-,32-19+/t21-/m1/s1.
What are the key properties of 2-[(2Z,4E)-6-pyrimidin-2-ylhexa-2,4-dien-2-yl]imino-1-[(3R)-3-[[6-(trifluoromethyl)-1,3-dihydroazepin-2-ylidene]amino]piperidin-1-yl]propan-1-one?
2-[(2Z,4E)-6-pyrimidin-2-ylhexa-2,4-dien-2-yl]imino-1-[(3R)-3-[[6-(trifluoromethyl)-1,3-dihydroazepin-2-ylidene]amino]piperidin-1-yl]propan-1-one has a molecular weight of 486.54 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,4E)-6-pyrimidin-2-ylhexa-2,4-dien-2-yl]imino-1-[(3R)-3-[[6-(trifluoromethyl)-1,3-dihydroazepin-2-ylidene]amino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 137317159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).