(4R)-4-[4-[1-[3-(difluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one

C22H25F2NO2 — CID 158548981

IUPAC(4R)-4-[4-[1-[3-(difluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
SMILESCC(=O)C[C@@H](C)c1ccc(OC2CCN(c3cccc(C(F)F)c3)C2)cc1
InChIInChI=1S/C22H25F2NO2/c1-15(12-16(2)26)17-6-8-20(9-7-17)27-21-10-11-25(14-21)19-5-3-4-18(13-19)22(23)24/h3-9,13,15,21-22H,10-12,14H2,1-2H3/t15-,21?/m1/s1
InChIKeyHPMBWPDBDCYGHN-RBFZIWAESA-N
MW373.44 g/mol
LogP5.36
Rot. Bonds7

About (4R)-4-[4-[1-[3-(difluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one

(4R)-4-[4-[1-[3-(difluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one (PubChem CID 158548981) has the molecular formula C22H25F2NO2 and a molecular weight of 373.44 g/mol. Its IUPAC name is (4R)-4-[4-[1-[3-(difluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one.

Molecular Properties

Compound Name(4R)-4-[4-[1-[3-(difluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
PubChem CID158548981
Molecular FormulaC22H25F2NO2
Molecular Weight373.44 g/mol
Exact Mass373.19
IUPAC Name(4R)-4-[4-[1-[3-(difluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
SMILESCC(=O)C[C@@H](C)c1ccc(OC2CCN(c3cccc(C(F)F)c3)C2)cc1
InChIInChI=1S/C22H25F2NO2/c1-15(12-16(2)26)17-6-8-20(9-7-17)27-21-10-11-25(14-21)19-5-3-4-18(13-19)22(23)24/h3-9,13,15,21-22H,10-12,14H2,1-2H3/t15-,21?/m1/s1
InChIKeyHPMBWPDBDCYGHN-RBFZIWAESA-N
XLogP5.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.44
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-4-[4-[1-(6-methylsulfanyl-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 161006415
4-[4-[1-(4-cyclopentyloxyphenyl)azetidin-3-yl]oxyphenyl]pentan-2-one
CID 158241695
(4R)-4-[4-[(3R)-1-(3,5-difluoro-6-piperidin-1-yl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 159714756
(4R)-4-[4-[1-[2-fluoro-4-(2-methoxyethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 153169982
(4R)-4-[4-[(3R)-1-[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 158568488
(4R)-4-[4-[(3R)-1-(5-ethoxypyrimidin-2-yl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 158443898
(3S)-3-[4-[(3R)-1-(2-cyclobutyloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]butanamide
CID 140648530
(4R)-4-[4-[1-[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 162170036
(4R)-4-[4-[1-(3-fluoro-5-propoxy-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 158599945
(4R)-4-[4-[(3R)-1-[6-(3-methylmorpholin-4-yl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 148982316
(4R)-4-[4-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]oxyphenyl]pentan-2-one
CID 157482261
2-[4-[(3R)-1-(3-chlorophenyl)pyrrolidin-3-yl]oxyphenyl]hexan-3-one
CID 159075656

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[4-[1-[3-(difluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one?
The IUPAC name of (4R)-4-[4-[1-[3-(difluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one (CID 158548981) is (4R)-4-[4-[1-[3-(difluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one.
What is the SMILES notation for (4R)-4-[4-[1-[3-(difluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one?
The canonical SMILES for (4R)-4-[4-[1-[3-(difluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one is CC(=O)C[C@@H](C)c1ccc(OC2CCN(c3cccc(C(F)F)c3)C2)cc1.
What is the InChIKey of (4R)-4-[4-[1-[3-(difluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one?
The InChIKey is HPMBWPDBDCYGHN-RBFZIWAESA-N. The full InChI is InChI=1S/C22H25F2NO2/c1-15(12-16(2)26)17-6-8-20(9-7-17)27-21-10-11-25(14-21)19-5-3-4-18(13-19)22(23)24/h3-9,13,15,21-22H,10-12,14H2,1-2H3/t15-,21?/m1/s1.
What are the key properties of (4R)-4-[4-[1-[3-(difluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one?
(4R)-4-[4-[1-[3-(difluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one has a molecular weight of 373.44 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[4-[1-[3-(difluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one is sourced from PubChem (CID 158548981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).