5-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-7,7,7-trifluoro-6-oxoheptanoic acid

C31H32Cl2F3NO4 — CID 10145585

IUPAC5-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-7,7,7-trifluoro-6-oxoheptanoic acid
SMILESCN(CCCc1ccc(OC(CCCC(=O)O)C(=O)C(F)(F)F)cc1)CC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C31H32Cl2F3NO4/c1-37(20-27(22-9-13-24(32)14-10-22)23-11-15-25(33)16-12-23)19-3-4-21-7-17-26(18-8-21)41-28(5-2-6-29(38)39)30(40)31(34,35)36/h7-18,27-28H,2-6,19-20H2,1H3,(H,38,39)
InChIKeyYNZDKSRUZZYPEL-UHFFFAOYSA-N
MW610.50 g/mol
LogP7.82
Rot. Bonds15

About 5-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-7,7,7-trifluoro-6-oxoheptanoic acid

5-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-7,7,7-trifluoro-6-oxoheptanoic acid (PubChem CID 10145585) has the molecular formula C31H32Cl2F3NO4 and a molecular weight of 610.50 g/mol. Its IUPAC name is 5-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-7,7,7-trifluoro-6-oxoheptanoic acid.

Molecular Properties

Compound Name5-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-7,7,7-trifluoro-6-oxoheptanoic acid
PubChem CID10145585
Molecular FormulaC31H32Cl2F3NO4
Molecular Weight610.50 g/mol
Exact Mass609.17
IUPAC Name5-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-7,7,7-trifluoro-6-oxoheptanoic acid
SMILESCN(CCCc1ccc(OC(CCCC(=O)O)C(=O)C(F)(F)F)cc1)CC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C31H32Cl2F3NO4/c1-37(20-27(22-9-13-24(32)14-10-22)23-11-15-25(33)16-12-23)19-3-4-21-7-17-26(18-8-21)41-28(5-2-6-29(38)39)30(40)31(34,35)36/h7-18,27-28H,2-6,19-20H2,1H3,(H,38,39)
InChIKeyYNZDKSRUZZYPEL-UHFFFAOYSA-N
XLogP7.82
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.50
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-7,7,7-trifluoro-6-oxoheptanoic acid?
The IUPAC name of 5-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-7,7,7-trifluoro-6-oxoheptanoic acid (CID 10145585) is 5-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-7,7,7-trifluoro-6-oxoheptanoic acid.
What is the SMILES notation for 5-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-7,7,7-trifluoro-6-oxoheptanoic acid?
The canonical SMILES for 5-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-7,7,7-trifluoro-6-oxoheptanoic acid is CN(CCCc1ccc(OC(CCCC(=O)O)C(=O)C(F)(F)F)cc1)CC(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 5-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-7,7,7-trifluoro-6-oxoheptanoic acid?
The InChIKey is YNZDKSRUZZYPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl2F3NO4/c1-37(20-27(22-9-13-24(32)14-10-22)23-11-15-25(33)16-12-23)19-3-4-21-7-17-26(18-8-21)41-28(5-2-6-29(38)39)30(40)31(34,35)36/h7-18,27-28H,2-6,19-20H2,1H3,(H,38,39).
What are the key properties of 5-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-7,7,7-trifluoro-6-oxoheptanoic acid?
5-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-7,7,7-trifluoro-6-oxoheptanoic acid has a molecular weight of 610.50 g/mol, XLogP of 7.82, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-7,7,7-trifluoro-6-oxoheptanoic acid is sourced from PubChem (CID 10145585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).