N-[(2S)-1-[2-[(3S)-3-amino-4-(2,4,5-trifluorophenyl)butyl]-5-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide

C20H28F3N3O2 — CID 70793908

IUPACN-[(2S)-1-[2-[(3S)-3-amino-4-(2,4,5-trifluorophenyl)butyl]-5-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)C(=O)N1C(C)CCC1CC[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C20H28F3N3O2/c1-11-4-6-16(26(11)20(28)12(2)25-13(3)27)7-5-15(24)8-14-9-18(22)19(23)10-17(14)21/h9-12,15-16H,4-8,24H2,1-3H3,(H,25,27)/t11?,12-,15-,16?/m0/s1
InChIKeyAPDRZDAYCSXYTN-IAWSLSPSSA-N
MW399.46 g/mol
LogP2.66
Rot. Bonds7

About N-[(2S)-1-[2-[(3S)-3-amino-4-(2,4,5-trifluorophenyl)butyl]-5-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide

N-[(2S)-1-[2-[(3S)-3-amino-4-(2,4,5-trifluorophenyl)butyl]-5-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide (PubChem CID 70793908) has the molecular formula C20H28F3N3O2 and a molecular weight of 399.46 g/mol. Its IUPAC name is N-[(2S)-1-[2-[(3S)-3-amino-4-(2,4,5-trifluorophenyl)butyl]-5-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-[(3S)-3-amino-4-(2,4,5-trifluorophenyl)butyl]-5-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide
PubChem CID70793908
Molecular FormulaC20H28F3N3O2
Molecular Weight399.46 g/mol
Exact Mass399.21
IUPAC NameN-[(2S)-1-[2-[(3S)-3-amino-4-(2,4,5-trifluorophenyl)butyl]-5-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)C(=O)N1C(C)CCC1CC[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C20H28F3N3O2/c1-11-4-6-16(26(11)20(28)12(2)25-13(3)27)7-5-15(24)8-14-9-18(22)19(23)10-17(14)21/h9-12,15-16H,4-8,24H2,1-3H3,(H,25,27)/t11?,12-,15-,16?/m0/s1
InChIKeyAPDRZDAYCSXYTN-IAWSLSPSSA-N
XLogP2.66
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 52.66
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

N-[(2R)-1-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-1-oxopropan-2-yl]acetamide
CID 24800051
(3R)-3-amino-N-[1-(cyclopropylamino)-1-oxopropan-2-yl]-4-(2,4,5-trifluorophenyl)butanamide
CID 154868302
N-[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]acetamide
CID 24754171
4-amino-5-(2,4,5-trifluorophenyl)pentan-2-one
CID 76606923
(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid
CID 7146283
3-amino-4-(2,4,5-trifluorophenyl)butanoic acid
CID 174927990
N-[2-[(5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]acetamide
CID 91464649
N-[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]acetamide
CID 24799186
(3R)-3-amino-1-[(4S)-4-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
CID 70689716
N-[1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]propane-2-sulfonamide
CID 91289973
N-[1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-3-yl]ethanesulfonamide
CID 91544696
1-[3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2,2-dimethylpropan-1-one
CID 143553604

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-[(3S)-3-amino-4-(2,4,5-trifluorophenyl)butyl]-5-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[2-[(3S)-3-amino-4-(2,4,5-trifluorophenyl)butyl]-5-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide (CID 70793908) is N-[(2S)-1-[2-[(3S)-3-amino-4-(2,4,5-trifluorophenyl)butyl]-5-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[2-[(3S)-3-amino-4-(2,4,5-trifluorophenyl)butyl]-5-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[2-[(3S)-3-amino-4-(2,4,5-trifluorophenyl)butyl]-5-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide is CC(=O)N[C@@H](C)C(=O)N1C(C)CCC1CC[C@H](N)Cc1cc(F)c(F)cc1F.
What is the InChIKey of N-[(2S)-1-[2-[(3S)-3-amino-4-(2,4,5-trifluorophenyl)butyl]-5-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide?
The InChIKey is APDRZDAYCSXYTN-IAWSLSPSSA-N. The full InChI is InChI=1S/C20H28F3N3O2/c1-11-4-6-16(26(11)20(28)12(2)25-13(3)27)7-5-15(24)8-14-9-18(22)19(23)10-17(14)21/h9-12,15-16H,4-8,24H2,1-3H3,(H,25,27)/t11?,12-,15-,16?/m0/s1.
What are the key properties of N-[(2S)-1-[2-[(3S)-3-amino-4-(2,4,5-trifluorophenyl)butyl]-5-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide?
N-[(2S)-1-[2-[(3S)-3-amino-4-(2,4,5-trifluorophenyl)butyl]-5-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide has a molecular weight of 399.46 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-[(3S)-3-amino-4-(2,4,5-trifluorophenyl)butyl]-5-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide is sourced from PubChem (CID 70793908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).