3-[6-chloro-5-[3-(4,4-difluorocyclohexyl)propanoyl]quinolin-2-yl]cyclopentan-1-one

C23H24ClF2NO2 — CID 149468239

IUPAC3-[6-chloro-5-[3-(4,4-difluorocyclohexyl)propanoyl]quinolin-2-yl]cyclopentan-1-one
SMILESO=C1CCC(c2ccc3c(C(=O)CCC4CCC(F)(F)CC4)c(Cl)ccc3n2)C1
InChIInChI=1S/C23H24ClF2NO2/c24-18-5-7-20-17(4-6-19(27-20)15-2-3-16(28)13-15)22(18)21(29)8-1-14-9-11-23(25,26)12-10-14/h4-7,14-15H,1-3,8-13H2
InChIKeyZAVUEAWPVYPCQJ-UHFFFAOYSA-N
MW419.90 g/mol
LogP6.51
Rot. Bonds5

About 3-[6-chloro-5-[3-(4,4-difluorocyclohexyl)propanoyl]quinolin-2-yl]cyclopentan-1-one

3-[6-chloro-5-[3-(4,4-difluorocyclohexyl)propanoyl]quinolin-2-yl]cyclopentan-1-one (PubChem CID 149468239) has the molecular formula C23H24ClF2NO2 and a molecular weight of 419.90 g/mol. Its IUPAC name is 3-[6-chloro-5-[3-(4,4-difluorocyclohexyl)propanoyl]quinolin-2-yl]cyclopentan-1-one.

Molecular Properties

Compound Name3-[6-chloro-5-[3-(4,4-difluorocyclohexyl)propanoyl]quinolin-2-yl]cyclopentan-1-one
PubChem CID149468239
Molecular FormulaC23H24ClF2NO2
Molecular Weight419.90 g/mol
Exact Mass419.15
IUPAC Name3-[6-chloro-5-[3-(4,4-difluorocyclohexyl)propanoyl]quinolin-2-yl]cyclopentan-1-one
SMILESO=C1CCC(c2ccc3c(C(=O)CCC4CCC(F)(F)CC4)c(Cl)ccc3n2)C1
InChIInChI=1S/C23H24ClF2NO2/c24-18-5-7-20-17(4-6-19(27-20)15-2-3-16(28)13-15)22(18)21(29)8-1-14-9-11-23(25,26)12-10-14/h4-7,14-15H,1-3,8-13H2
InChIKeyZAVUEAWPVYPCQJ-UHFFFAOYSA-N
XLogP6.51
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.90
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-5-[3-(4,4-difluorocyclohexyl)propanoyl]quinolin-2-yl]cyclopentan-1-one?
The IUPAC name of 3-[6-chloro-5-[3-(4,4-difluorocyclohexyl)propanoyl]quinolin-2-yl]cyclopentan-1-one (CID 149468239) is 3-[6-chloro-5-[3-(4,4-difluorocyclohexyl)propanoyl]quinolin-2-yl]cyclopentan-1-one.
What is the SMILES notation for 3-[6-chloro-5-[3-(4,4-difluorocyclohexyl)propanoyl]quinolin-2-yl]cyclopentan-1-one?
The canonical SMILES for 3-[6-chloro-5-[3-(4,4-difluorocyclohexyl)propanoyl]quinolin-2-yl]cyclopentan-1-one is O=C1CCC(c2ccc3c(C(=O)CCC4CCC(F)(F)CC4)c(Cl)ccc3n2)C1.
What is the InChIKey of 3-[6-chloro-5-[3-(4,4-difluorocyclohexyl)propanoyl]quinolin-2-yl]cyclopentan-1-one?
The InChIKey is ZAVUEAWPVYPCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF2NO2/c24-18-5-7-20-17(4-6-19(27-20)15-2-3-16(28)13-15)22(18)21(29)8-1-14-9-11-23(25,26)12-10-14/h4-7,14-15H,1-3,8-13H2.
What are the key properties of 3-[6-chloro-5-[3-(4,4-difluorocyclohexyl)propanoyl]quinolin-2-yl]cyclopentan-1-one?
3-[6-chloro-5-[3-(4,4-difluorocyclohexyl)propanoyl]quinolin-2-yl]cyclopentan-1-one has a molecular weight of 419.90 g/mol, XLogP of 6.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-5-[3-(4,4-difluorocyclohexyl)propanoyl]quinolin-2-yl]cyclopentan-1-one is sourced from PubChem (CID 149468239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).