(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

C50H61F3N4O4 — CID 159786107

IUPAC(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
SMILESC[C@H](CN1CCOCC1)C(C(=O)N1CCCC1)(c1ccc(F)cc1)c1ccc(F)cc1.C[C@H](CN1CCOCC1)C(C(=O)N1CCCC1)(c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C25H30F2N2O2.C25H31FN2O2/c1-19(18-28-14-16-31-17-15-28)25(20-4-8-22(26)9-5-20,21-6-10-23(27)11-7-21)24(30)29-12-2-3-13-29;1-20(19-27-15-17-30-18-16-27)25(21-7-3-2-4-8-21,22-9-11-23(26)12-10-22)24(29)28-13-5-6-14-28/h4-11,19H,2-3,12-18H2,1H3;2-4,7-12,20H,5-6,13-19H2,1H3/t19-;20-,25?/m11/s1
InChIKeyNHYUJYXJXULCCY-LFRUSEMVSA-N
MW839.06 g/mol
LogP7.54
Rot. Bonds12

About (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

(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 (PubChem CID 159786107) has the molecular formula C50H61F3N4O4 and a molecular weight of 839.06 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159786107
Molecular FormulaC50H61F3N4O4
Molecular Weight839.06 g/mol
Exact Mass838.46
IUPAC Name(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
SMILESC[C@H](CN1CCOCC1)C(C(=O)N1CCCC1)(c1ccc(F)cc1)c1ccc(F)cc1.C[C@H](CN1CCOCC1)C(C(=O)N1CCCC1)(c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C25H30F2N2O2.C25H31FN2O2/c1-19(18-28-14-16-31-17-15-28)25(20-4-8-22(26)9-5-20,21-6-10-23(27)11-7-21)24(30)29-12-2-3-13-29;1-20(19-27-15-17-30-18-16-27)25(21-7-3-2-4-8-21,22-9-11-23(26)12-10-22)24(29)28-13-5-6-14-28/h4-11,19H,2-3,12-18H2,1H3;2-4,7-12,20H,5-6,13-19H2,1H3/t19-;20-,25?/m11/s1
InChIKeyNHYUJYXJXULCCY-LFRUSEMVSA-N
XLogP7.54
TPSA65.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.06
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(3S)-2-(3-fluorophenyl)-2-(4-fluorophenyl)-3-methyl-4-morpholin-4-yl-1-pyrrolidin-1-ylbutan-1-one
CID 46853467
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
1-(2-fluorophenyl)-2-methyl-3-morpholin-4-ylpropan-1-one
CID 13422049
(2S,3R)-2-(4-fluorophenyl)-4-morpholin-4-yl-1,3-diphenylbutan-2-ol
CID 1116989
2-(4-fluorophenyl)-4-morpholin-4-yl-1,3-diphenylbutan-2-ol
CID 2871832
3-morpholin-4-yl-2-[3-(trifluoromethyl)phenyl]propanoic acid
CID 117243283
1-[3,5-bis(trifluoromethyl)phenyl]-2-morpholin-4-ylethanol;fluorobenzene
CID 142102319
2-methyl-1-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-2-phenylpropan-1-one
CID 55496523
5-methyl-4,4-diphenyl-6-piperidin-1-ylhexan-3-imine
CID 3030528
(2R,3R)-3-(4-fluorophenyl)-1-morpholin-4-yl-2-phenylhex-5-en-3-ol
CID 92701916

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](CN1CCOCC1)C(C(=O)N1CCCC1)(c1ccc(F)cc1)c1ccc(F)cc1.C[C@H](CN1CCOCC1)C(C(=O)N1CCCC1)(c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of (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?
The InChIKey is NHYUJYXJXULCCY-LFRUSEMVSA-N. The full InChI is InChI=1S/C25H30F2N2O2.C25H31FN2O2/c1-19(18-28-14-16-31-17-15-28)25(20-4-8-22(26)9-5-20,21-6-10-23(27)11-7-21)24(30)29-12-2-3-13-29;1-20(19-27-15-17-30-18-16-27)25(21-7-3-2-4-8-21,22-9-11-23(26)12-10-22)24(29)28-13-5-6-14-28/h4-11,19H,2-3,12-18H2,1H3;2-4,7-12,20H,5-6,13-19H2,1H3/t19-;20-,25?/m11/s1.
What are the key properties of (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?
(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 has a molecular weight of 839.06 g/mol, XLogP of 7.54, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159786107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).