1-[4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one

C22H21F6NO2 — CID 71908683

IUPAC1-[4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one
SMILESCC(CC(=O)N1CC(O)CC1c1ccc(C(F)(F)F)cc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C22H21F6NO2/c1-13(17-4-2-3-5-18(17)22(26,27)28)10-20(31)29-12-16(30)11-19(29)14-6-8-15(9-7-14)21(23,24)25/h2-9,13,16,19,30H,10-12H2,1H3
InChIKeyPOIVXTZYQARGFW-UHFFFAOYSA-N
MW445.40 g/mol
LogP5.55
Rot. Bonds4

About 1-[4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one

1-[4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one (PubChem CID 71908683) has the molecular formula C22H21F6NO2 and a molecular weight of 445.40 g/mol. Its IUPAC name is 1-[4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one.

Molecular Properties

Compound Name1-[4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one
PubChem CID71908683
Molecular FormulaC22H21F6NO2
Molecular Weight445.40 g/mol
Exact Mass445.15
IUPAC Name1-[4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one
SMILESCC(CC(=O)N1CC(O)CC1c1ccc(C(F)(F)F)cc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C22H21F6NO2/c1-13(17-4-2-3-5-18(17)22(26,27)28)10-20(31)29-12-16(30)11-19(29)14-6-8-15(9-7-14)21(23,24)25/h2-9,13,16,19,30H,10-12H2,1H3
InChIKeyPOIVXTZYQARGFW-UHFFFAOYSA-N
XLogP5.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.40
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one?
The IUPAC name of 1-[4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one (CID 71908683) is 1-[4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one.
What is the SMILES notation for 1-[4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one?
The canonical SMILES for 1-[4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one is CC(CC(=O)N1CC(O)CC1c1ccc(C(F)(F)F)cc1)c1ccccc1C(F)(F)F.
What is the InChIKey of 1-[4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one?
The InChIKey is POIVXTZYQARGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F6NO2/c1-13(17-4-2-3-5-18(17)22(26,27)28)10-20(31)29-12-16(30)11-19(29)14-6-8-15(9-7-14)21(23,24)25/h2-9,13,16,19,30H,10-12H2,1H3.
What are the key properties of 1-[4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one?
1-[4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one has a molecular weight of 445.40 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one is sourced from PubChem (CID 71908683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).