[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[3-[(E)-5,5,5-trifluoro-4-methyl-1-(methylamino)pent-1-enoxy]phenyl]methanone

C18H22F4N2O3 — CID 134339635

IUPAC[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[3-[(E)-5,5,5-trifluoro-4-methyl-1-(methylamino)pent-1-enoxy]phenyl]methanone
SMILESCN/C(=C\CC(C)C(F)(F)F)Oc1cccc(C(=O)N2C[C@@H](O)[C@H](F)C2)c1
InChIInChI=1S/C18H22F4N2O3/c1-11(18(20,21)22)6-7-16(23-2)27-13-5-3-4-12(8-13)17(26)24-9-14(19)15(25)10-24/h3-5,7-8,11,14-15,23,25H,6,9-10H2,1-2H3/b16-7+/t11?,14-,15-/m1/s1
InChIKeyOOJNZPIBXYWYFV-CYXPPMMPSA-N
MW390.38 g/mol
LogP2.87
Rot. Bonds6

About [(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[3-[(E)-5,5,5-trifluoro-4-methyl-1-(methylamino)pent-1-enoxy]phenyl]methanone

[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[3-[(E)-5,5,5-trifluoro-4-methyl-1-(methylamino)pent-1-enoxy]phenyl]methanone (PubChem CID 134339635) has the molecular formula C18H22F4N2O3 and a molecular weight of 390.38 g/mol. Its IUPAC name is [(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[3-[(E)-5,5,5-trifluoro-4-methyl-1-(methylamino)pent-1-enoxy]phenyl]methanone.

Molecular Properties

Compound Name[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[3-[(E)-5,5,5-trifluoro-4-methyl-1-(methylamino)pent-1-enoxy]phenyl]methanone
PubChem CID134339635
Molecular FormulaC18H22F4N2O3
Molecular Weight390.38 g/mol
Exact Mass390.16
IUPAC Name[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[3-[(E)-5,5,5-trifluoro-4-methyl-1-(methylamino)pent-1-enoxy]phenyl]methanone
SMILESCN/C(=C\CC(C)C(F)(F)F)Oc1cccc(C(=O)N2C[C@@H](O)[C@H](F)C2)c1
InChIInChI=1S/C18H22F4N2O3/c1-11(18(20,21)22)6-7-16(23-2)27-13-5-3-4-12(8-13)17(26)24-9-14(19)15(25)10-24/h3-5,7-8,11,14-15,23,25H,6,9-10H2,1-2H3/b16-7+/t11?,14-,15-/m1/s1
InChIKeyOOJNZPIBXYWYFV-CYXPPMMPSA-N
XLogP2.87
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.38
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[3-[[4-(methylamino)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone
CID 175217478
[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[3-(2-methoxyphenyl)phenyl]methanone
CID 131945890
[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-(3-fluoro-4-hydroxypyrrolidin-1-yl)methanone;hydrochloride
CID 122516938
[2-[3-(3-fluoro-4-hydroxypyrrolidine-1-carbonyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl N-tert-butylcarbamate
CID 175127346
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(3-propoxyphenyl)methanone
CID 79410069
[1-[3-(2,2,2-trifluoroethoxy)benzoyl]azetidin-3-yl]oxidanium
CID 147490218
[(3R)-3-(methylamino)pyrrolidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone
CID 172646307
(3-hydroxyazetidin-1-yl)-(3-methoxyphenyl)methanone
CID 63107497
tert-butyl N-[2-[3-[(3R,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]phenoxy]-6-(trifluoromethyl)-4-pyridinyl]-N-methylcarbamate
CID 175209469
[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[6-(2-fluoro-3-methylphenyl)naphthalen-2-yl]methanone
CID 172661042
(4-methylpiperidin-1-yl)-(3-propan-2-yloxyphenyl)methanone
CID 8779088
[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[6-(2-methylsulfanylphenyl)naphthalen-2-yl]methanone
CID 172669795

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[3-[(E)-5,5,5-trifluoro-4-methyl-1-(methylamino)pent-1-enoxy]phenyl]methanone?
The IUPAC name of [(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[3-[(E)-5,5,5-trifluoro-4-methyl-1-(methylamino)pent-1-enoxy]phenyl]methanone (CID 134339635) is [(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[3-[(E)-5,5,5-trifluoro-4-methyl-1-(methylamino)pent-1-enoxy]phenyl]methanone.
What is the SMILES notation for [(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[3-[(E)-5,5,5-trifluoro-4-methyl-1-(methylamino)pent-1-enoxy]phenyl]methanone?
The canonical SMILES for [(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[3-[(E)-5,5,5-trifluoro-4-methyl-1-(methylamino)pent-1-enoxy]phenyl]methanone is CN/C(=C\CC(C)C(F)(F)F)Oc1cccc(C(=O)N2C[C@@H](O)[C@H](F)C2)c1.
What is the InChIKey of [(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[3-[(E)-5,5,5-trifluoro-4-methyl-1-(methylamino)pent-1-enoxy]phenyl]methanone?
The InChIKey is OOJNZPIBXYWYFV-CYXPPMMPSA-N. The full InChI is InChI=1S/C18H22F4N2O3/c1-11(18(20,21)22)6-7-16(23-2)27-13-5-3-4-12(8-13)17(26)24-9-14(19)15(25)10-24/h3-5,7-8,11,14-15,23,25H,6,9-10H2,1-2H3/b16-7+/t11?,14-,15-/m1/s1.
What are the key properties of [(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[3-[(E)-5,5,5-trifluoro-4-methyl-1-(methylamino)pent-1-enoxy]phenyl]methanone?
[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[3-[(E)-5,5,5-trifluoro-4-methyl-1-(methylamino)pent-1-enoxy]phenyl]methanone has a molecular weight of 390.38 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[3-[(E)-5,5,5-trifluoro-4-methyl-1-(methylamino)pent-1-enoxy]phenyl]methanone is sourced from PubChem (CID 134339635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).