[2,4-dichloro-3-[3-fluoro-5-(3,3,3-trifluoropropyl)phenoxy]phenyl]-(2-methylsulfonyl-2,7-diazaspiro[3.5]nonan-7-yl)methanone

C24H24Cl2F4N2O4S — CID 155781692

IUPAC[2,4-dichloro-3-[3-fluoro-5-(3,3,3-trifluoropropyl)phenoxy]phenyl]-(2-methylsulfonyl-2,7-diazaspiro[3.5]nonan-7-yl)methanone
SMILESCS(=O)(=O)N1CC2(CCN(C(=O)c3ccc(Cl)c(Oc4cc(F)cc(CCC(F)(F)F)c4)c3Cl)CC2)C1
InChIInChI=1S/C24H24Cl2F4N2O4S/c1-37(34,35)32-13-23(14-32)6-8-31(9-7-23)22(33)18-2-3-19(25)21(20(18)26)36-17-11-15(10-16(27)12-17)4-5-24(28,29)30/h2-3,10-12H,4-9,13-14H2,1H3
InChIKeyXLOQRCZKTCEKPF-UHFFFAOYSA-N
MW583.43 g/mol
LogP5.92
Rot. Bonds6

About [2,4-dichloro-3-[3-fluoro-5-(3,3,3-trifluoropropyl)phenoxy]phenyl]-(2-methylsulfonyl-2,7-diazaspiro[3.5]nonan-7-yl)methanone

[2,4-dichloro-3-[3-fluoro-5-(3,3,3-trifluoropropyl)phenoxy]phenyl]-(2-methylsulfonyl-2,7-diazaspiro[3.5]nonan-7-yl)methanone (PubChem CID 155781692) has the molecular formula C24H24Cl2F4N2O4S and a molecular weight of 583.43 g/mol. Its IUPAC name is [2,4-dichloro-3-[3-fluoro-5-(3,3,3-trifluoropropyl)phenoxy]phenyl]-(2-methylsulfonyl-2,7-diazaspiro[3.5]nonan-7-yl)methanone.

Molecular Properties

Compound Name[2,4-dichloro-3-[3-fluoro-5-(3,3,3-trifluoropropyl)phenoxy]phenyl]-(2-methylsulfonyl-2,7-diazaspiro[3.5]nonan-7-yl)methanone
PubChem CID155781692
Molecular FormulaC24H24Cl2F4N2O4S
Molecular Weight583.43 g/mol
Exact Mass582.08
IUPAC Name[2,4-dichloro-3-[3-fluoro-5-(3,3,3-trifluoropropyl)phenoxy]phenyl]-(2-methylsulfonyl-2,7-diazaspiro[3.5]nonan-7-yl)methanone
SMILESCS(=O)(=O)N1CC2(CCN(C(=O)c3ccc(Cl)c(Oc4cc(F)cc(CCC(F)(F)F)c4)c3Cl)CC2)C1
InChIInChI=1S/C24H24Cl2F4N2O4S/c1-37(34,35)32-13-23(14-32)6-8-31(9-7-23)22(33)18-2-3-19(25)21(20(18)26)36-17-11-15(10-16(27)12-17)4-5-24(28,29)30/h2-3,10-12H,4-9,13-14H2,1H3
InChIKeyXLOQRCZKTCEKPF-UHFFFAOYSA-N
XLogP5.92
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.43
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2,4-dichloro-3-[3-fluoro-5-(3,3,3-trifluoropropyl)phenoxy]phenyl]-(2-methylsulfonyl-2,7-diazaspiro[3.5]nonan-7-yl)methanone?
The IUPAC name of [2,4-dichloro-3-[3-fluoro-5-(3,3,3-trifluoropropyl)phenoxy]phenyl]-(2-methylsulfonyl-2,7-diazaspiro[3.5]nonan-7-yl)methanone (CID 155781692) is [2,4-dichloro-3-[3-fluoro-5-(3,3,3-trifluoropropyl)phenoxy]phenyl]-(2-methylsulfonyl-2,7-diazaspiro[3.5]nonan-7-yl)methanone.
What is the SMILES notation for [2,4-dichloro-3-[3-fluoro-5-(3,3,3-trifluoropropyl)phenoxy]phenyl]-(2-methylsulfonyl-2,7-diazaspiro[3.5]nonan-7-yl)methanone?
The canonical SMILES for [2,4-dichloro-3-[3-fluoro-5-(3,3,3-trifluoropropyl)phenoxy]phenyl]-(2-methylsulfonyl-2,7-diazaspiro[3.5]nonan-7-yl)methanone is CS(=O)(=O)N1CC2(CCN(C(=O)c3ccc(Cl)c(Oc4cc(F)cc(CCC(F)(F)F)c4)c3Cl)CC2)C1.
What is the InChIKey of [2,4-dichloro-3-[3-fluoro-5-(3,3,3-trifluoropropyl)phenoxy]phenyl]-(2-methylsulfonyl-2,7-diazaspiro[3.5]nonan-7-yl)methanone?
The InChIKey is XLOQRCZKTCEKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2F4N2O4S/c1-37(34,35)32-13-23(14-32)6-8-31(9-7-23)22(33)18-2-3-19(25)21(20(18)26)36-17-11-15(10-16(27)12-17)4-5-24(28,29)30/h2-3,10-12H,4-9,13-14H2,1H3.
What are the key properties of [2,4-dichloro-3-[3-fluoro-5-(3,3,3-trifluoropropyl)phenoxy]phenyl]-(2-methylsulfonyl-2,7-diazaspiro[3.5]nonan-7-yl)methanone?
[2,4-dichloro-3-[3-fluoro-5-(3,3,3-trifluoropropyl)phenoxy]phenyl]-(2-methylsulfonyl-2,7-diazaspiro[3.5]nonan-7-yl)methanone has a molecular weight of 583.43 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dichloro-3-[3-fluoro-5-(3,3,3-trifluoropropyl)phenoxy]phenyl]-(2-methylsulfonyl-2,7-diazaspiro[3.5]nonan-7-yl)methanone is sourced from PubChem (CID 155781692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).