[4-[4-[1-(4-bromophenyl)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-chloroquinolin-4-yl)methanone

C29H30BrClF3N3O2 — CID 11388004

About [4-[4-[1-(4-bromophenyl)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-chloroquinolin-4-yl)methanone

[4-[4-[1-(4-bromophenyl)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-chloroquinolin-4-yl)methanone (PubChem CID 11388004) has the molecular formula C29H30BrClF3N3O2 and a molecular weight of 624.93 g/mol. Its IUPAC name is [4-[4-[1-(4-bromophenyl)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-chloroquinolin-4-yl)methanone.

Molecular Properties

• Compound Name: [4-[4-[1-(4-bromophenyl)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-chloroquinolin-4-yl)methanone
• PubChem CID: 11388004
• Molecular Formula: C29H30BrClF3N3O2
• Molecular Weight: 624.93 g/mol
• Exact Mass: 623.12
• IUPAC Name: [4-[4-[1-(4-bromophenyl)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-chloroquinolin-4-yl)methanone
• SMILES: CC1(N2CCC(C(O)(c3ccc(Br)cc3)C(F)(F)F)CC2)CCN(C(=O)c2ccnc3cc(Cl)ccc23)CC1
• InChI: InChI=1S/C29H30BrClF3N3O2/c1-27(11-16-36(17-12-27)26(38)24-8-13-35-25-18-22(31)6-7-23(24)25)37-14-9-20(10-15-37)28(39,29(32,33)34)19-2-4-21(30)5-3-19/h2-8,13,18,20,39H,9-12,14-17H2,1H3
• InChIKey: SBQZOLPJHWCUKS-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 56.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.93
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [4-[4-[1-(4-bromophenyl)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-chloroquinolin-4-yl)methanone?

The IUPAC name of [4-[4-[1-(4-bromophenyl)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-chloroquinolin-4-yl)methanone (CID 11388004) is [4-[4-[1-(4-bromophenyl)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-chloroquinolin-4-yl)methanone.

What is the SMILES notation for [4-[4-[1-(4-bromophenyl)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-chloroquinolin-4-yl)methanone?

The canonical SMILES for [4-[4-[1-(4-bromophenyl)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-chloroquinolin-4-yl)methanone is CC1(N2CCC(C(O)(c3ccc(Br)cc3)C(F)(F)F)CC2)CCN(C(=O)c2ccnc3cc(Cl)ccc23)CC1.

What is the InChIKey of [4-[4-[1-(4-bromophenyl)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-chloroquinolin-4-yl)methanone?

The InChIKey is SBQZOLPJHWCUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BrClF3N3O2/c1-27(11-16-36(17-12-27)26(38)24-8-13-35-25-18-22(31)6-7-23(24)25)37-14-9-20(10-15-37)28(39,29(32,33)34)19-2-4-21(30)5-3-19/h2-8,13,18,20,39H,9-12,14-17H2,1H3.

What are the key properties of [4-[4-[1-(4-bromophenyl)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-chloroquinolin-4-yl)methanone?

[4-[4-[1-(4-bromophenyl)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-chloroquinolin-4-yl)methanone has a molecular weight of 624.93 g/mol, XLogP of 6.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[1-(4-bromophenyl)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-chloroquinolin-4-yl)methanone is sourced from PubChem (CID 11388004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).