(E)-N-(5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-(4-fluorophenyl)prop-2-enamide

C26H22FN5O — CID 135634015

IUPAC(E)-N-(5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-(4-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)Nc1nc2n(n1)C(c1ccccc1)CC(c1ccccc1)N2
InChIInChI=1S/C26H22FN5O/c27-21-14-11-18(12-15-21)13-16-24(33)29-25-30-26-28-22(19-7-3-1-4-8-19)17-23(32(26)31-25)20-9-5-2-6-10-20/h1-16,22-23H,17H2,(H2,28,29,30,31,33)/b16-13+
InChIKeyOQQJQJAWBFNHGR-DTQAZKPQSA-N
MW439.49 g/mol
LogP5.22
Rot. Bonds5

About (E)-N-(5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-(4-fluorophenyl)prop-2-enamide

(E)-N-(5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 135634015) has the molecular formula C26H22FN5O and a molecular weight of 439.49 g/mol. Its IUPAC name is (E)-N-(5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-(4-fluorophenyl)prop-2-enamide
PubChem CID135634015
Molecular FormulaC26H22FN5O
Molecular Weight439.49 g/mol
Exact Mass439.18
IUPAC Name(E)-N-(5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-(4-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)Nc1nc2n(n1)C(c1ccccc1)CC(c1ccccc1)N2
InChIInChI=1S/C26H22FN5O/c27-21-14-11-18(12-15-21)13-16-24(33)29-25-30-26-28-22(19-7-3-1-4-8-19)17-23(32(26)31-25)20-9-5-2-6-10-20/h1-16,22-23H,17H2,(H2,28,29,30,31,33)/b16-13+
InChIKeyOQQJQJAWBFNHGR-DTQAZKPQSA-N
XLogP5.22
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.49
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-fluorophenyl)-N-[(5S,7S)-7-(4-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide
CID 135956544
(E)-N-[(5R,7S)-7-(4-fluorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 2005798
(E)-N-[(5S,7R)-7-(4-fluorophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 2019830
(E)-N-[7-(4-fluorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide
CID 135633971
(E)-3-(2-methoxyphenyl)-N-[(5S,7S)-7-(4-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide
CID 136791848
N-[(5R,7S)-7-(4-fluorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide
CID 135581504
N-[(5R,7R)-5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenylacetamide
CID 2010626
N-[(5S,7R)-5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenylacetamide
CID 2010625
N-[(5R,7S)-5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide
CID 2017918
N-[(5R,7R)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide
CID 135956568
N-[(5R,7R)-7-(4-methylphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide
CID 135855503
5-[[(5R,7S)-5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoate
CID 2012908

Frequently Asked Questions

What is the IUPAC name of (E)-N-(5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-(4-fluorophenyl)prop-2-enamide (CID 135634015) is (E)-N-(5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-(4-fluorophenyl)prop-2-enamide is O=C(/C=C/c1ccc(F)cc1)Nc1nc2n(n1)C(c1ccccc1)CC(c1ccccc1)N2.
What is the InChIKey of (E)-N-(5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is OQQJQJAWBFNHGR-DTQAZKPQSA-N. The full InChI is InChI=1S/C26H22FN5O/c27-21-14-11-18(12-15-21)13-16-24(33)29-25-30-26-28-22(19-7-3-1-4-8-19)17-23(32(26)31-25)20-9-5-2-6-10-20/h1-16,22-23H,17H2,(H2,28,29,30,31,33)/b16-13+.
What are the key properties of (E)-N-(5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-(4-fluorophenyl)prop-2-enamide?
(E)-N-(5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 439.49 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 135634015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).