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

C18H22F5N3O2 — CID 45272672

IUPACN-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,2-difluoropropanamide
SMILESCC(F)(F)C(=O)NC[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C18H22F5N3O2/c1-18(22,23)17(28)25-9-12-3-2-4-26(12)16(27)7-11(24)5-10-6-14(20)15(21)8-13(10)19/h6,8,11-12H,2-5,7,9,24H2,1H3,(H,25,28)/t11-,12+/m1/s1
InChIKeyNPLNAXBGJDKWEL-NEPJUHHUSA-N
MW407.38 g/mol
LogP2.13
Rot. Bonds7

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

N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,2-difluoropropanamide (PubChem CID 45272672) has the molecular formula C18H22F5N3O2 and a molecular weight of 407.38 g/mol. Its IUPAC name is N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,2-difluoropropanamide.

Molecular Properties

Compound NameN-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,2-difluoropropanamide
PubChem CID45272672
Molecular FormulaC18H22F5N3O2
Molecular Weight407.38 g/mol
Exact Mass407.16
IUPAC NameN-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,2-difluoropropanamide
SMILESCC(F)(F)C(=O)NC[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C18H22F5N3O2/c1-18(22,23)17(28)25-9-12-3-2-4-26(12)16(27)7-11(24)5-10-6-14(20)15(21)8-13(10)19/h6,8,11-12H,2-5,7,9,24H2,1H3,(H,25,28)/t11-,12+/m1/s1
InChIKeyNPLNAXBGJDKWEL-NEPJUHHUSA-N
XLogP2.13
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 52.13
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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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,2-difluoropropanamide?
The IUPAC name of N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,2-difluoropropanamide (CID 45272672) is N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,2-difluoropropanamide.
What is the SMILES notation for N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,2-difluoropropanamide?
The canonical SMILES for N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,2-difluoropropanamide is CC(F)(F)C(=O)NC[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.
What is the InChIKey of N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,2-difluoropropanamide?
The InChIKey is NPLNAXBGJDKWEL-NEPJUHHUSA-N. The full InChI is InChI=1S/C18H22F5N3O2/c1-18(22,23)17(28)25-9-12-3-2-4-26(12)16(27)7-11(24)5-10-6-14(20)15(21)8-13(10)19/h6,8,11-12H,2-5,7,9,24H2,1H3,(H,25,28)/t11-,12+/m1/s1.
What are the key properties of N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,2-difluoropropanamide?
N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,2-difluoropropanamide has a molecular weight of 407.38 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,2-difluoropropanamide is sourced from PubChem (CID 45272672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).