(3R)-3-amino-1-[(2S)-2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

C20H20F6N4O2 — CID 45273589

IUPAC(3R)-3-amino-1-[(2S)-2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCC[C@H]1COc1ccnc(C(F)(F)F)n1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C20H20F6N4O2/c21-14-9-16(23)15(22)7-11(14)6-12(27)8-18(31)30-5-1-2-13(30)10-32-17-3-4-28-19(29-17)20(24,25)26/h3-4,7,9,12-13H,1-2,5-6,8,10,27H2/t12-,13+/m1/s1
InChIKeyGJCSUYPWABPGBD-OLZOCXBDSA-N
MW462.39 g/mol
LogP3.24
Rot. Bonds7

About (3R)-3-amino-1-[(2S)-2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

(3R)-3-amino-1-[(2S)-2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 45273589) has the molecular formula C20H20F6N4O2 and a molecular weight of 462.39 g/mol. Its IUPAC name is (3R)-3-amino-1-[(2S)-2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[(2S)-2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID45273589
Molecular FormulaC20H20F6N4O2
Molecular Weight462.39 g/mol
Exact Mass462.15
IUPAC Name(3R)-3-amino-1-[(2S)-2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCC[C@H]1COc1ccnc(C(F)(F)F)n1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C20H20F6N4O2/c21-14-9-16(23)15(22)7-11(14)6-12(27)8-18(31)30-5-1-2-13(30)10-32-17-3-4-28-19(29-17)20(24,25)26/h3-4,7,9,12-13H,1-2,5-6,8,10,27H2/t12-,13+/m1/s1
InChIKeyGJCSUYPWABPGBD-OLZOCXBDSA-N
XLogP3.24
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.39
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (3R)-3-amino-1-[(2S)-2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one with MolForge

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Related Compounds

N-[[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-fluoro-2-methylpropanamide
CID 59651803
(3R)-3-amino-1-[(2S)-2-(1-tert-butyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 59650679
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 44561118
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one
CID 23647121
3-amino-1-[(2S)-2-[1-(cyclopropylmethyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 143151379
(3R)-3-amino-1-[(2S)-2-[5-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 59650624
(3R)-3-amino-1-[2-[3-(1-fluorocyclopropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 143151305
(3R)-3-amino-1-[(8S)-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 24777692
(3R)-3-amino-1-[(8R)-8-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 24776586
3-amino-1-[2-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 69255376
(3R)-3-amino-1-[(2S)-2-[5-(oxetan-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 59650628
3-amino-1-(5-ethyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 76841115

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[(2S)-2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-1-[(2S)-2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 45273589) is (3R)-3-amino-1-[(2S)-2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-1-[(2S)-2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-1-[(2S)-2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is N[C@@H](CC(=O)N1CCC[C@H]1COc1ccnc(C(F)(F)F)n1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-3-amino-1-[(2S)-2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is GJCSUYPWABPGBD-OLZOCXBDSA-N. The full InChI is InChI=1S/C20H20F6N4O2/c21-14-9-16(23)15(22)7-11(14)6-12(27)8-18(31)30-5-1-2-13(30)10-32-17-3-4-28-19(29-17)20(24,25)26/h3-4,7,9,12-13H,1-2,5-6,8,10,27H2/t12-,13+/m1/s1.
What are the key properties of (3R)-3-amino-1-[(2S)-2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
(3R)-3-amino-1-[(2S)-2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 462.39 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[(2S)-2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 45273589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).