1-[4-[5-[6-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]pyridine-3-carbonyl]piperazin-1-yl]ethanone

C26H21F3N6O2 — CID 86732685

IUPAC1-[4-[5-[6-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]pyridine-3-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cncc(-c3ncnc4ccc(-c5cncc(C(F)(F)F)c5)cc34)c2)CC1
InChIInChI=1S/C26H21F3N6O2/c1-16(36)34-4-6-35(7-5-34)25(37)20-8-19(12-30-13-20)24-22-10-17(2-3-23(22)32-15-33-24)18-9-21(14-31-11-18)26(27,28)29/h2-3,8-15H,4-7H2,1H3
InChIKeyPDVPXWWBTNPNAE-UHFFFAOYSA-N
MW506.49 g/mol
LogP4.08
Rot. Bonds3

About 1-[4-[5-[6-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]pyridine-3-carbonyl]piperazin-1-yl]ethanone

1-[4-[5-[6-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]pyridine-3-carbonyl]piperazin-1-yl]ethanone (PubChem CID 86732685) has the molecular formula C26H21F3N6O2 and a molecular weight of 506.49 g/mol. Its IUPAC name is 1-[4-[5-[6-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]pyridine-3-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-[6-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]pyridine-3-carbonyl]piperazin-1-yl]ethanone
PubChem CID86732685
Molecular FormulaC26H21F3N6O2
Molecular Weight506.49 g/mol
Exact Mass506.17
IUPAC Name1-[4-[5-[6-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]pyridine-3-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cncc(-c3ncnc4ccc(-c5cncc(C(F)(F)F)c5)cc34)c2)CC1
InChIInChI=1S/C26H21F3N6O2/c1-16(36)34-4-6-35(7-5-34)25(37)20-8-19(12-30-13-20)24-22-10-17(2-3-23(22)32-15-33-24)18-9-21(14-31-11-18)26(27,28)29/h2-3,8-15H,4-7H2,1H3
InChIKeyPDVPXWWBTNPNAE-UHFFFAOYSA-N
XLogP4.08
TPSA92.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.49
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[6-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]pyridine-3-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-[6-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]pyridine-3-carbonyl]piperazin-1-yl]ethanone (CID 86732685) is 1-[4-[5-[6-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]pyridine-3-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-[6-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]pyridine-3-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-[6-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]pyridine-3-carbonyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2cncc(-c3ncnc4ccc(-c5cncc(C(F)(F)F)c5)cc34)c2)CC1.
What is the InChIKey of 1-[4-[5-[6-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]pyridine-3-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is PDVPXWWBTNPNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N6O2/c1-16(36)34-4-6-35(7-5-34)25(37)20-8-19(12-30-13-20)24-22-10-17(2-3-23(22)32-15-33-24)18-9-21(14-31-11-18)26(27,28)29/h2-3,8-15H,4-7H2,1H3.
What are the key properties of 1-[4-[5-[6-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]pyridine-3-carbonyl]piperazin-1-yl]ethanone?
1-[4-[5-[6-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]pyridine-3-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 506.49 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[6-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]pyridine-3-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 86732685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).