4-[(1E,3E,5E)-1,6-difluorohexa-1,3,5-trien-3-yl]-N-ethyl-N-propan-2-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazin-2-amine;ethane

C26H34F5N7 — CID 142990937

IUPAC4-[(1E,3E,5E)-1,6-difluorohexa-1,3,5-trien-3-yl]-N-ethyl-N-propan-2-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazin-2-amine;ethane
SMILESCC.CCN(c1nc(C(/C=C/F)=C/C=C/F)nc(N2CCN(c3ncccc3C(F)(F)F)CC2)n1)C(C)C
InChIInChI=1S/C24H28F5N7.C2H6/c1-4-36(17(2)3)23-32-20(18(9-11-26)7-5-10-25)31-22(33-23)35-15-13-34(14-16-35)21-19(24(27,28)29)8-6-12-30-21;1-2/h5-12,17H,4,13-16H2,1-3H3;1-2H3/b10-5+,11-9+,18-7+;
InChIKeyOAMWFKPNBCAARQ-PBPAGTSLSA-N
MW539.60 g/mol
LogP6.22
Rot. Bonds8

About 4-[(1E,3E,5E)-1,6-difluorohexa-1,3,5-trien-3-yl]-N-ethyl-N-propan-2-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazin-2-amine;ethane

4-[(1E,3E,5E)-1,6-difluorohexa-1,3,5-trien-3-yl]-N-ethyl-N-propan-2-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazin-2-amine;ethane (PubChem CID 142990937) has the molecular formula C26H34F5N7 and a molecular weight of 539.60 g/mol. Its IUPAC name is 4-[(1E,3E,5E)-1,6-difluorohexa-1,3,5-trien-3-yl]-N-ethyl-N-propan-2-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazin-2-amine;ethane.

Molecular Properties

Compound Name4-[(1E,3E,5E)-1,6-difluorohexa-1,3,5-trien-3-yl]-N-ethyl-N-propan-2-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazin-2-amine;ethane
PubChem CID142990937
Molecular FormulaC26H34F5N7
Molecular Weight539.60 g/mol
Exact Mass539.28
IUPAC Name4-[(1E,3E,5E)-1,6-difluorohexa-1,3,5-trien-3-yl]-N-ethyl-N-propan-2-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazin-2-amine;ethane
SMILESCC.CCN(c1nc(C(/C=C/F)=C/C=C/F)nc(N2CCN(c3ncccc3C(F)(F)F)CC2)n1)C(C)C
InChIInChI=1S/C24H28F5N7.C2H6/c1-4-36(17(2)3)23-32-20(18(9-11-26)7-5-10-25)31-22(33-23)35-15-13-34(14-16-35)21-19(24(27,28)29)8-6-12-30-21;1-2/h5-12,17H,4,13-16H2,1-3H3;1-2H3/b10-5+,11-9+,18-7+;
InChIKeyOAMWFKPNBCAARQ-PBPAGTSLSA-N
XLogP6.22
TPSA61.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.60
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(1E,3E,5E)-1,6-difluorohexa-1,3,5-trien-3-yl]-N-ethyl-N-propan-2-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazin-2-amine;ethane with MolForge

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Related Compounds

Jnj-17203212
CID 11339118
2-isopropyl-7-(3-(trifluoromethyl)pyridin-2-yl)-N-(5-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amine
CID 52949700
1-[3-(Trifluoromethyl)pyridin-2-yl]piperazine
CID 2777786
N-[4-(Trifluoromethyl)phenyl]-N-[1-[5-(Trifluoromethyl)pyridin-2-Yl]piperidin-4-Yl]pyridin-3-Amine
CID 71720883
1-(2-Phenethyl)-4-(2-pyridyl)piperazine
CID 11000026
1,6-Bis(4-(pyridin-2-yl)piperazin-1-yl)hexane
CID 11524350
Nct-502
CID 49853368
CXCR4 antagonist 6
CID 138501464
CXCR4 antagonist 5
CID 138501621
1-(3-Phenylpropyl)-4-pyridin-2-ylpiperazine
CID 667735
s-Triazine, 2-amino-4-piperidino-6-(3-pyridyl)-
CID 207459
1,4-Di(2-pyridyl)piperazine
CID 231897

Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E,5E)-1,6-difluorohexa-1,3,5-trien-3-yl]-N-ethyl-N-propan-2-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazin-2-amine;ethane?
The IUPAC name of 4-[(1E,3E,5E)-1,6-difluorohexa-1,3,5-trien-3-yl]-N-ethyl-N-propan-2-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazin-2-amine;ethane (CID 142990937) is 4-[(1E,3E,5E)-1,6-difluorohexa-1,3,5-trien-3-yl]-N-ethyl-N-propan-2-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazin-2-amine;ethane.
What is the SMILES notation for 4-[(1E,3E,5E)-1,6-difluorohexa-1,3,5-trien-3-yl]-N-ethyl-N-propan-2-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazin-2-amine;ethane?
The canonical SMILES for 4-[(1E,3E,5E)-1,6-difluorohexa-1,3,5-trien-3-yl]-N-ethyl-N-propan-2-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazin-2-amine;ethane is CC.CCN(c1nc(C(/C=C/F)=C/C=C/F)nc(N2CCN(c3ncccc3C(F)(F)F)CC2)n1)C(C)C.
What is the InChIKey of 4-[(1E,3E,5E)-1,6-difluorohexa-1,3,5-trien-3-yl]-N-ethyl-N-propan-2-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazin-2-amine;ethane?
The InChIKey is OAMWFKPNBCAARQ-PBPAGTSLSA-N. The full InChI is InChI=1S/C24H28F5N7.C2H6/c1-4-36(17(2)3)23-32-20(18(9-11-26)7-5-10-25)31-22(33-23)35-15-13-34(14-16-35)21-19(24(27,28)29)8-6-12-30-21;1-2/h5-12,17H,4,13-16H2,1-3H3;1-2H3/b10-5+,11-9+,18-7+;.
What are the key properties of 4-[(1E,3E,5E)-1,6-difluorohexa-1,3,5-trien-3-yl]-N-ethyl-N-propan-2-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazin-2-amine;ethane?
4-[(1E,3E,5E)-1,6-difluorohexa-1,3,5-trien-3-yl]-N-ethyl-N-propan-2-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazin-2-amine;ethane has a molecular weight of 539.60 g/mol, XLogP of 6.22, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3E,5E)-1,6-difluorohexa-1,3,5-trien-3-yl]-N-ethyl-N-propan-2-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazin-2-amine;ethane is sourced from PubChem (CID 142990937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).