N-[[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-fluoro-2-methylpropanamide

C19H25F4N3O2 — CID 59651803

IUPACN-[[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-fluoro-2-methylpropanamide
SMILESCC(C)(F)C(=O)NCC1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C19H25F4N3O2/c1-19(2,23)18(28)25-10-13-4-3-5-26(13)17(27)8-12(24)6-11-7-15(21)16(22)9-14(11)20/h7,9,12-13H,3-6,8,10,24H2,1-2H3,(H,25,28)/t12-,13?/m1/s1
InChIKeyFDTLYCFADICLAZ-PZORYLMUSA-N
MW403.42 g/mol
LogP2.22
Rot. Bonds7

About N-[[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-fluoro-2-methylpropanamide

N-[[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-fluoro-2-methylpropanamide (PubChem CID 59651803) has the molecular formula C19H25F4N3O2 and a molecular weight of 403.42 g/mol. Its IUPAC name is N-[[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-fluoro-2-methylpropanamide.

Molecular Properties

Compound NameN-[[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-fluoro-2-methylpropanamide
PubChem CID59651803
Molecular FormulaC19H25F4N3O2
Molecular Weight403.42 g/mol
Exact Mass403.19
IUPAC NameN-[[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-fluoro-2-methylpropanamide
SMILESCC(C)(F)C(=O)NCC1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C19H25F4N3O2/c1-19(2,23)18(28)25-10-13-4-3-5-26(13)17(27)8-12(24)6-11-7-15(21)16(22)9-14(11)20/h7,9,12-13H,3-6,8,10,24H2,1-2H3,(H,25,28)/t12-,13?/m1/s1
InChIKeyFDTLYCFADICLAZ-PZORYLMUSA-N
XLogP2.22
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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-1-[(2S)-2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 45273589
(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
(3R)-3-amino-1-[(2S)-2-[(2-fluoroanilino)methyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one
CID 70207962
(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-propyl-1,4-diazepan-2-one
CID 70338023
N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]pyridine-3-carboxamide
CID 45269961
(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
N-[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]acetamide
CID 24754171
(2S)-2-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]methyl]pyrrolidine-1-carboxylic acid
CID 123167675
N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,5-dichlorobenzenesulfonamide
CID 45269122
(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

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-fluoro-2-methylpropanamide?
The IUPAC name of N-[[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-fluoro-2-methylpropanamide (CID 59651803) is N-[[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-fluoro-2-methylpropanamide.
What is the SMILES notation for N-[[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-fluoro-2-methylpropanamide?
The canonical SMILES for N-[[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-fluoro-2-methylpropanamide is CC(C)(F)C(=O)NCC1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.
What is the InChIKey of N-[[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-fluoro-2-methylpropanamide?
The InChIKey is FDTLYCFADICLAZ-PZORYLMUSA-N. The full InChI is InChI=1S/C19H25F4N3O2/c1-19(2,23)18(28)25-10-13-4-3-5-26(13)17(27)8-12(24)6-11-7-15(21)16(22)9-14(11)20/h7,9,12-13H,3-6,8,10,24H2,1-2H3,(H,25,28)/t12-,13?/m1/s1.
What are the key properties of N-[[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-fluoro-2-methylpropanamide?
N-[[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-fluoro-2-methylpropanamide has a molecular weight of 403.42 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-fluoro-2-methylpropanamide is sourced from PubChem (CID 59651803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).