(3S)-2-(3-fluorophenyl)-2-(4-fluorophenyl)-3-methyl-4-morpholin-4-yl-1-pyrrolidin-1-ylbutan-1-one

C25H30F2N2O2 — CID 46853467

IUPAC(3S)-2-(3-fluorophenyl)-2-(4-fluorophenyl)-3-methyl-4-morpholin-4-yl-1-pyrrolidin-1-ylbutan-1-one
SMILESC[C@H](CN1CCOCC1)C(C(=O)N1CCCC1)(c1ccc([18F])cc1)c1cccc([18F])c1
InChIInChI=1S/C25H30F2N2O2/c1-19(18-28-13-15-31-16-14-28)25(20-7-9-22(26)10-8-20,21-5-4-6-23(27)17-21)24(30)29-11-2-3-12-29/h4-10,17,19H,2-3,11-16,18H2,1H3/t19-,25?/m1/s1/i26-1,27-1
InChIKeyPZYDLLJOCCONNY-QRYOOSPKSA-N
MW426.53 g/mol
LogP3.84
Rot. Bonds6

About (3S)-2-(3-fluorophenyl)-2-(4-fluorophenyl)-3-methyl-4-morpholin-4-yl-1-pyrrolidin-1-ylbutan-1-one

(3S)-2-(3-fluorophenyl)-2-(4-fluorophenyl)-3-methyl-4-morpholin-4-yl-1-pyrrolidin-1-ylbutan-1-one (PubChem CID 46853467) has the molecular formula C25H30F2N2O2 and a molecular weight of 426.53 g/mol. Its IUPAC name is (3S)-2-(3-fluorophenyl)-2-(4-fluorophenyl)-3-methyl-4-morpholin-4-yl-1-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name(3S)-2-(3-fluorophenyl)-2-(4-fluorophenyl)-3-methyl-4-morpholin-4-yl-1-pyrrolidin-1-ylbutan-1-one
PubChem CID46853467
Molecular FormulaC25H30F2N2O2
Molecular Weight426.53 g/mol
Exact Mass426.23
IUPAC Name(3S)-2-(3-fluorophenyl)-2-(4-fluorophenyl)-3-methyl-4-morpholin-4-yl-1-pyrrolidin-1-ylbutan-1-one
SMILESC[C@H](CN1CCOCC1)C(C(=O)N1CCCC1)(c1ccc([18F])cc1)c1cccc([18F])c1
InChIInChI=1S/C25H30F2N2O2/c1-19(18-28-13-15-31-16-14-28)25(20-7-9-22(26)10-8-20,21-5-4-6-23(27)17-21)24(30)29-11-2-3-12-29/h4-10,17,19H,2-3,11-16,18H2,1H3/t19-,25?/m1/s1/i26-1,27-1
InChIKeyPZYDLLJOCCONNY-QRYOOSPKSA-N
XLogP3.84
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-2,2-bis(4-fluorophenyl)-3-methyl-4-morpholin-4-yl-1-pyrrolidin-1-ylbutan-1-one;(3S)-2-(4-fluorophenyl)-3-methyl-4-morpholin-4-yl-2-phenyl-1-pyrrolidin-1-ylbutan-1-one
CID 159786107
lithium;(3S)-3-methyl-4-morpholin-4-yl-2,2-diphenyl-1-pyrrolidin-1-ylbutan-1-one;fluoride
CID 70103154
3-methyl-4-morpholin-4-yl-2,2-diphenylbutanoic acid;sulfuric acid
CID 138397409
[(2R)-1-morpholin-4-ylpropan-2-yl] 4-fluorobenzoate
CID 844363
3-morpholin-4-yl-2-[3-(trifluoromethyl)phenyl]propanoic acid
CID 117243283
methyl 2-(3-fluorophenyl)-3-morpholin-4-ylpropanoate
CID 117243295
2,2-difluoro-2-(3-fluorophenoxy)-1-morpholin-4-ylethanone
CID 118048826
1-[3,5-bis(trifluoromethyl)phenyl]-2-morpholin-4-ylethanol;fluorobenzene
CID 142102319
1,6-bis(4-fluorophenyl)-2,5-bis(morpholin-4-ylmethyl)hexane-1,6-dione
CID 56694067
1-(2-fluorophenyl)-2-methyl-3-morpholin-4-ylpropan-1-one
CID 13422049
(3-fluorophenyl)-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone
CID 113073665
3-(4-fluorophenyl)-6-methyl-1-morpholin-4-ylheptan-3-ol
CID 45132676

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(3-fluorophenyl)-2-(4-fluorophenyl)-3-methyl-4-morpholin-4-yl-1-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of (3S)-2-(3-fluorophenyl)-2-(4-fluorophenyl)-3-methyl-4-morpholin-4-yl-1-pyrrolidin-1-ylbutan-1-one (CID 46853467) is (3S)-2-(3-fluorophenyl)-2-(4-fluorophenyl)-3-methyl-4-morpholin-4-yl-1-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for (3S)-2-(3-fluorophenyl)-2-(4-fluorophenyl)-3-methyl-4-morpholin-4-yl-1-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for (3S)-2-(3-fluorophenyl)-2-(4-fluorophenyl)-3-methyl-4-morpholin-4-yl-1-pyrrolidin-1-ylbutan-1-one is C[C@H](CN1CCOCC1)C(C(=O)N1CCCC1)(c1ccc([18F])cc1)c1cccc([18F])c1.
What is the InChIKey of (3S)-2-(3-fluorophenyl)-2-(4-fluorophenyl)-3-methyl-4-morpholin-4-yl-1-pyrrolidin-1-ylbutan-1-one?
The InChIKey is PZYDLLJOCCONNY-QRYOOSPKSA-N. The full InChI is InChI=1S/C25H30F2N2O2/c1-19(18-28-13-15-31-16-14-28)25(20-7-9-22(26)10-8-20,21-5-4-6-23(27)17-21)24(30)29-11-2-3-12-29/h4-10,17,19H,2-3,11-16,18H2,1H3/t19-,25?/m1/s1/i26-1,27-1.
What are the key properties of (3S)-2-(3-fluorophenyl)-2-(4-fluorophenyl)-3-methyl-4-morpholin-4-yl-1-pyrrolidin-1-ylbutan-1-one?
(3S)-2-(3-fluorophenyl)-2-(4-fluorophenyl)-3-methyl-4-morpholin-4-yl-1-pyrrolidin-1-ylbutan-1-one has a molecular weight of 426.53 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(3-fluorophenyl)-2-(4-fluorophenyl)-3-methyl-4-morpholin-4-yl-1-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 46853467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).