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

C28H24F3N5O3 — CID 155542898

IUPAC1-[4-[3-[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]benzoyl]piperazin-1-yl]ethanone
SMILESCOc1ncc(-c2ccc3ncnc(-c4cccc(C(=O)N5CCN(C(C)=O)CC5)c4)c3c2)cc1C(F)(F)F
InChIInChI=1S/C28H24F3N5O3/c1-17(37)35-8-10-36(11-9-35)27(38)20-5-3-4-19(12-20)25-22-13-18(6-7-24(22)33-16-34-25)21-14-23(28(29,30)31)26(39-2)32-15-21/h3-7,12-16H,8-11H2,1-2H3
InChIKeySVDQGCKCWFNTHE-UHFFFAOYSA-N
MW535.53 g/mol
LogP4.69
Rot. Bonds4

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

1-[4-[3-[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]benzoyl]piperazin-1-yl]ethanone (PubChem CID 155542898) has the molecular formula C28H24F3N5O3 and a molecular weight of 535.53 g/mol. Its IUPAC name is 1-[4-[3-[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]benzoyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]benzoyl]piperazin-1-yl]ethanone
PubChem CID155542898
Molecular FormulaC28H24F3N5O3
Molecular Weight535.53 g/mol
Exact Mass535.18
IUPAC Name1-[4-[3-[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]benzoyl]piperazin-1-yl]ethanone
SMILESCOc1ncc(-c2ccc3ncnc(-c4cccc(C(=O)N5CCN(C(C)=O)CC5)c4)c3c2)cc1C(F)(F)F
InChIInChI=1S/C28H24F3N5O3/c1-17(37)35-8-10-36(11-9-35)27(38)20-5-3-4-19(12-20)25-22-13-18(6-7-24(22)33-16-34-25)21-14-23(28(29,30)31)26(39-2)32-15-21/h3-7,12-16H,8-11H2,1-2H3
InChIKeySVDQGCKCWFNTHE-UHFFFAOYSA-N
XLogP4.69
TPSA88.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.53
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]benzoyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]benzoyl]piperazin-1-yl]ethanone (CID 155542898) is 1-[4-[3-[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]benzoyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]benzoyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]benzoyl]piperazin-1-yl]ethanone is COc1ncc(-c2ccc3ncnc(-c4cccc(C(=O)N5CCN(C(C)=O)CC5)c4)c3c2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-[3-[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]benzoyl]piperazin-1-yl]ethanone?
The InChIKey is SVDQGCKCWFNTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O3/c1-17(37)35-8-10-36(11-9-35)27(38)20-5-3-4-19(12-20)25-22-13-18(6-7-24(22)33-16-34-25)21-14-23(28(29,30)31)26(39-2)32-15-21/h3-7,12-16H,8-11H2,1-2H3.
What are the key properties of 1-[4-[3-[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]benzoyl]piperazin-1-yl]ethanone?
1-[4-[3-[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]benzoyl]piperazin-1-yl]ethanone has a molecular weight of 535.53 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]benzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 155542898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).