1-[2-(difluoromethoxy)-6-methoxy-4-(trifluoromethyl)phenyl]-4-(2-pyrrolidin-1-ylcyclopentyl)butan-1-one

C22H28F5NO3 — CID 162560128

IUPAC1-[2-(difluoromethoxy)-6-methoxy-4-(trifluoromethyl)phenyl]-4-(2-pyrrolidin-1-ylcyclopentyl)butan-1-one
SMILESCOc1cc(C(F)(F)F)cc(OC(F)F)c1C(=O)CCCC1CCCC1N1CCCC1
InChIInChI=1S/C22H28F5NO3/c1-30-18-12-15(22(25,26)27)13-19(31-21(23)24)20(18)17(29)9-5-7-14-6-4-8-16(14)28-10-2-3-11-28/h12-14,16,21H,2-11H2,1H3
InChIKeyUHOPRYQJTNZWMR-UHFFFAOYSA-N
MW449.46 g/mol
LogP5.93
Rot. Bonds9

About 1-[2-(difluoromethoxy)-6-methoxy-4-(trifluoromethyl)phenyl]-4-(2-pyrrolidin-1-ylcyclopentyl)butan-1-one

1-[2-(difluoromethoxy)-6-methoxy-4-(trifluoromethyl)phenyl]-4-(2-pyrrolidin-1-ylcyclopentyl)butan-1-one (PubChem CID 162560128) has the molecular formula C22H28F5NO3 and a molecular weight of 449.46 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-6-methoxy-4-(trifluoromethyl)phenyl]-4-(2-pyrrolidin-1-ylcyclopentyl)butan-1-one.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-6-methoxy-4-(trifluoromethyl)phenyl]-4-(2-pyrrolidin-1-ylcyclopentyl)butan-1-one
PubChem CID162560128
Molecular FormulaC22H28F5NO3
Molecular Weight449.46 g/mol
Exact Mass449.20
IUPAC Name1-[2-(difluoromethoxy)-6-methoxy-4-(trifluoromethyl)phenyl]-4-(2-pyrrolidin-1-ylcyclopentyl)butan-1-one
SMILESCOc1cc(C(F)(F)F)cc(OC(F)F)c1C(=O)CCCC1CCCC1N1CCCC1
InChIInChI=1S/C22H28F5NO3/c1-30-18-12-15(22(25,26)27)13-19(31-21(23)24)20(18)17(29)9-5-7-14-6-4-8-16(14)28-10-2-3-11-28/h12-14,16,21H,2-11H2,1H3
InChIKeyUHOPRYQJTNZWMR-UHFFFAOYSA-N
XLogP5.93
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.46
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-6-methoxy-4-(trifluoromethyl)phenyl]-4-(2-pyrrolidin-1-ylcyclopentyl)butan-1-one?
The IUPAC name of 1-[2-(difluoromethoxy)-6-methoxy-4-(trifluoromethyl)phenyl]-4-(2-pyrrolidin-1-ylcyclopentyl)butan-1-one (CID 162560128) is 1-[2-(difluoromethoxy)-6-methoxy-4-(trifluoromethyl)phenyl]-4-(2-pyrrolidin-1-ylcyclopentyl)butan-1-one.
What is the SMILES notation for 1-[2-(difluoromethoxy)-6-methoxy-4-(trifluoromethyl)phenyl]-4-(2-pyrrolidin-1-ylcyclopentyl)butan-1-one?
The canonical SMILES for 1-[2-(difluoromethoxy)-6-methoxy-4-(trifluoromethyl)phenyl]-4-(2-pyrrolidin-1-ylcyclopentyl)butan-1-one is COc1cc(C(F)(F)F)cc(OC(F)F)c1C(=O)CCCC1CCCC1N1CCCC1.
What is the InChIKey of 1-[2-(difluoromethoxy)-6-methoxy-4-(trifluoromethyl)phenyl]-4-(2-pyrrolidin-1-ylcyclopentyl)butan-1-one?
The InChIKey is UHOPRYQJTNZWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F5NO3/c1-30-18-12-15(22(25,26)27)13-19(31-21(23)24)20(18)17(29)9-5-7-14-6-4-8-16(14)28-10-2-3-11-28/h12-14,16,21H,2-11H2,1H3.
What are the key properties of 1-[2-(difluoromethoxy)-6-methoxy-4-(trifluoromethyl)phenyl]-4-(2-pyrrolidin-1-ylcyclopentyl)butan-1-one?
1-[2-(difluoromethoxy)-6-methoxy-4-(trifluoromethyl)phenyl]-4-(2-pyrrolidin-1-ylcyclopentyl)butan-1-one has a molecular weight of 449.46 g/mol, XLogP of 5.93, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)-6-methoxy-4-(trifluoromethyl)phenyl]-4-(2-pyrrolidin-1-ylcyclopentyl)butan-1-one is sourced from PubChem (CID 162560128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).