(1Z,3E)-5,5,5-trifluoro-4-[[2-(piperidin-1-ylmethyl)-4-[4-(trifluoromethyl)phenyl]imino-4a,5-dihydro-1H-pyrido[3,2-d]pyrimidin-7-yl]methyl]penta-1,3-dien-1-amine

C26H28F6N6 — CID 142268759

IUPAC(1Z,3E)-5,5,5-trifluoro-4-[[2-(piperidin-1-ylmethyl)-4-[4-(trifluoromethyl)phenyl]imino-4a,5-dihydro-1H-pyrido[3,2-d]pyrimidin-7-yl]methyl]penta-1,3-dien-1-amine
SMILESN/C=C\C=C(/CC1=CNC2C(=C1)NC(CN1CCCCC1)=N/C2=N\c1ccc(C(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C26H28F6N6/c27-25(28,29)18-6-8-20(9-7-18)35-24-23-21(36-22(37-24)16-38-11-2-1-3-12-38)14-17(15-34-23)13-19(5-4-10-33)26(30,31)32/h4-10,14-15,23,34H,1-3,11-13,16,33H2,(H,35,36,37)/b10-4-,19-5+
InChIKeyMZSORLLNKMQYJX-GENQMPGTSA-N
MW538.54 g/mol
LogP5.31
Rot. Bonds6

About (1Z,3E)-5,5,5-trifluoro-4-[[2-(piperidin-1-ylmethyl)-4-[4-(trifluoromethyl)phenyl]imino-4a,5-dihydro-1H-pyrido[3,2-d]pyrimidin-7-yl]methyl]penta-1,3-dien-1-amine

(1Z,3E)-5,5,5-trifluoro-4-[[2-(piperidin-1-ylmethyl)-4-[4-(trifluoromethyl)phenyl]imino-4a,5-dihydro-1H-pyrido[3,2-d]pyrimidin-7-yl]methyl]penta-1,3-dien-1-amine (PubChem CID 142268759) has the molecular formula C26H28F6N6 and a molecular weight of 538.54 g/mol. Its IUPAC name is (1Z,3E)-5,5,5-trifluoro-4-[[2-(piperidin-1-ylmethyl)-4-[4-(trifluoromethyl)phenyl]imino-4a,5-dihydro-1H-pyrido[3,2-d]pyrimidin-7-yl]methyl]penta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1Z,3E)-5,5,5-trifluoro-4-[[2-(piperidin-1-ylmethyl)-4-[4-(trifluoromethyl)phenyl]imino-4a,5-dihydro-1H-pyrido[3,2-d]pyrimidin-7-yl]methyl]penta-1,3-dien-1-amine
PubChem CID142268759
Molecular FormulaC26H28F6N6
Molecular Weight538.54 g/mol
Exact Mass538.23
IUPAC Name(1Z,3E)-5,5,5-trifluoro-4-[[2-(piperidin-1-ylmethyl)-4-[4-(trifluoromethyl)phenyl]imino-4a,5-dihydro-1H-pyrido[3,2-d]pyrimidin-7-yl]methyl]penta-1,3-dien-1-amine
SMILESN/C=C\C=C(/CC1=CNC2C(=C1)NC(CN1CCCCC1)=N/C2=N\c1ccc(C(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C26H28F6N6/c27-25(28,29)18-6-8-20(9-7-18)35-24-23-21(36-22(37-24)16-38-11-2-1-3-12-38)14-17(15-34-23)13-19(5-4-10-33)26(30,31)32/h4-10,14-15,23,34H,1-3,11-13,16,33H2,(H,35,36,37)/b10-4-,19-5+
InChIKeyMZSORLLNKMQYJX-GENQMPGTSA-N
XLogP5.31
TPSA78.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.54
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1Z,3E)-5,5,5-trifluoro-4-[[2-(piperidin-1-ylmethyl)-4-[4-(trifluoromethyl)phenyl]imino-4a,5-dihydro-1H-pyrido[3,2-d]pyrimidin-7-yl]methyl]penta-1,3-dien-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-5,5,5-trifluoro-4-[[2-(piperidin-1-ylmethyl)-4-[4-(trifluoromethyl)phenyl]imino-4a,5-dihydro-1H-pyrido[3,2-d]pyrimidin-7-yl]methyl]penta-1,3-dien-1-amine?
The IUPAC name of (1Z,3E)-5,5,5-trifluoro-4-[[2-(piperidin-1-ylmethyl)-4-[4-(trifluoromethyl)phenyl]imino-4a,5-dihydro-1H-pyrido[3,2-d]pyrimidin-7-yl]methyl]penta-1,3-dien-1-amine (CID 142268759) is (1Z,3E)-5,5,5-trifluoro-4-[[2-(piperidin-1-ylmethyl)-4-[4-(trifluoromethyl)phenyl]imino-4a,5-dihydro-1H-pyrido[3,2-d]pyrimidin-7-yl]methyl]penta-1,3-dien-1-amine.
What is the SMILES notation for (1Z,3E)-5,5,5-trifluoro-4-[[2-(piperidin-1-ylmethyl)-4-[4-(trifluoromethyl)phenyl]imino-4a,5-dihydro-1H-pyrido[3,2-d]pyrimidin-7-yl]methyl]penta-1,3-dien-1-amine?
The canonical SMILES for (1Z,3E)-5,5,5-trifluoro-4-[[2-(piperidin-1-ylmethyl)-4-[4-(trifluoromethyl)phenyl]imino-4a,5-dihydro-1H-pyrido[3,2-d]pyrimidin-7-yl]methyl]penta-1,3-dien-1-amine is N/C=C\C=C(/CC1=CNC2C(=C1)NC(CN1CCCCC1)=N/C2=N\c1ccc(C(F)(F)F)cc1)C(F)(F)F.
What is the InChIKey of (1Z,3E)-5,5,5-trifluoro-4-[[2-(piperidin-1-ylmethyl)-4-[4-(trifluoromethyl)phenyl]imino-4a,5-dihydro-1H-pyrido[3,2-d]pyrimidin-7-yl]methyl]penta-1,3-dien-1-amine?
The InChIKey is MZSORLLNKMQYJX-GENQMPGTSA-N. The full InChI is InChI=1S/C26H28F6N6/c27-25(28,29)18-6-8-20(9-7-18)35-24-23-21(36-22(37-24)16-38-11-2-1-3-12-38)14-17(15-34-23)13-19(5-4-10-33)26(30,31)32/h4-10,14-15,23,34H,1-3,11-13,16,33H2,(H,35,36,37)/b10-4-,19-5+.
What are the key properties of (1Z,3E)-5,5,5-trifluoro-4-[[2-(piperidin-1-ylmethyl)-4-[4-(trifluoromethyl)phenyl]imino-4a,5-dihydro-1H-pyrido[3,2-d]pyrimidin-7-yl]methyl]penta-1,3-dien-1-amine?
(1Z,3E)-5,5,5-trifluoro-4-[[2-(piperidin-1-ylmethyl)-4-[4-(trifluoromethyl)phenyl]imino-4a,5-dihydro-1H-pyrido[3,2-d]pyrimidin-7-yl]methyl]penta-1,3-dien-1-amine has a molecular weight of 538.54 g/mol, XLogP of 5.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-5,5,5-trifluoro-4-[[2-(piperidin-1-ylmethyl)-4-[4-(trifluoromethyl)phenyl]imino-4a,5-dihydro-1H-pyrido[3,2-d]pyrimidin-7-yl]methyl]penta-1,3-dien-1-amine is sourced from PubChem (CID 142268759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).