1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C28H27ClF5N5O3 — CID 137095009

About 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 137095009) has the molecular formula C28H27ClF5N5O3 and a molecular weight of 612.00 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 137095009
• Molecular Formula: C28H27ClF5N5O3
• Molecular Weight: 612.00 g/mol
• Exact Mass: 611.17
• IUPAC Name: 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OC3CCN(CC(F)(F)F)CC3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1
• InChI: InChI=1S/C28H27ClF5N5O3/c1-2-21(41)38-10-12-39(13-11-38)26-17-14-18(29)22(23-19(30)4-3-5-20(23)40)24(31)25(17)35-27(36-26)42-16-6-8-37(9-7-16)15-28(32,33)34/h2-5,14,16,40H,1,6-13,15H2
• InChIKey: ZNSIWAYEOVTNSV-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 82.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.00
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 137095009) is 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC3CCN(CC(F)(F)F)CC3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.

What is the InChIKey of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is ZNSIWAYEOVTNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF5N5O3/c1-2-21(41)38-10-12-39(13-11-38)26-17-14-18(29)22(23-19(30)4-3-5-20(23)40)24(31)25(17)35-27(36-26)42-16-6-8-37(9-7-16)15-28(32,33)34/h2-5,14,16,40H,1,6-13,15H2.

What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 612.00 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 137095009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).