(2S,3S,5S)-2,5-dimethyl-1-[2-oxo-2-[[3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide

C20H20F6N6O3 — CID 155277160

IUPAC(2S,3S,5S)-2,5-dimethyl-1-[2-oxo-2-[[3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
SMILESC[C@H]1C[C@H](C(=O)Nc2cc(F)c(F)c(F)c2)[C@H](C)N1C(=O)C(=O)NC(CC(F)(F)F)c1cn[nH]n1
InChIInChI=1S/C20H20F6N6O3/c1-8-3-11(17(33)28-10-4-12(21)16(23)13(22)5-10)9(2)32(8)19(35)18(34)29-14(6-20(24,25)26)15-7-27-31-30-15/h4-5,7-9,11,14H,3,6H2,1-2H3,(H,28,33)(H,29,34)(H,27,30,31)/t8-,9-,11-,14?/m0/s1
InChIKeyBBNCZMLFWAYIIT-HOGPLWMGSA-N
MW506.41 g/mol
LogP2.60
Rot. Bonds5

About (2S,3S,5S)-2,5-dimethyl-1-[2-oxo-2-[[3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide

(2S,3S,5S)-2,5-dimethyl-1-[2-oxo-2-[[3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide (PubChem CID 155277160) has the molecular formula C20H20F6N6O3 and a molecular weight of 506.41 g/mol. Its IUPAC name is (2S,3S,5S)-2,5-dimethyl-1-[2-oxo-2-[[3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S,5S)-2,5-dimethyl-1-[2-oxo-2-[[3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
PubChem CID155277160
Molecular FormulaC20H20F6N6O3
Molecular Weight506.41 g/mol
Exact Mass506.15
IUPAC Name(2S,3S,5S)-2,5-dimethyl-1-[2-oxo-2-[[3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
SMILESC[C@H]1C[C@H](C(=O)Nc2cc(F)c(F)c(F)c2)[C@H](C)N1C(=O)C(=O)NC(CC(F)(F)F)c1cn[nH]n1
InChIInChI=1S/C20H20F6N6O3/c1-8-3-11(17(33)28-10-4-12(21)16(23)13(22)5-10)9(2)32(8)19(35)18(34)29-14(6-20(24,25)26)15-7-27-31-30-15/h4-5,7-9,11,14H,3,6H2,1-2H3,(H,28,33)(H,29,34)(H,27,30,31)/t8-,9-,11-,14?/m0/s1
InChIKeyBBNCZMLFWAYIIT-HOGPLWMGSA-N
XLogP2.60
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.41
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (2S,3S,5S)-2,5-dimethyl-1-[2-oxo-2-[[3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S)-2,5-dimethyl-1-[2-oxo-2-[[3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (2S,3S,5S)-2,5-dimethyl-1-[2-oxo-2-[[3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide (CID 155277160) is (2S,3S,5S)-2,5-dimethyl-1-[2-oxo-2-[[3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (2S,3S,5S)-2,5-dimethyl-1-[2-oxo-2-[[3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (2S,3S,5S)-2,5-dimethyl-1-[2-oxo-2-[[3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide is C[C@H]1C[C@H](C(=O)Nc2cc(F)c(F)c(F)c2)[C@H](C)N1C(=O)C(=O)NC(CC(F)(F)F)c1cn[nH]n1.
What is the InChIKey of (2S,3S,5S)-2,5-dimethyl-1-[2-oxo-2-[[3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide?
The InChIKey is BBNCZMLFWAYIIT-HOGPLWMGSA-N. The full InChI is InChI=1S/C20H20F6N6O3/c1-8-3-11(17(33)28-10-4-12(21)16(23)13(22)5-10)9(2)32(8)19(35)18(34)29-14(6-20(24,25)26)15-7-27-31-30-15/h4-5,7-9,11,14H,3,6H2,1-2H3,(H,28,33)(H,29,34)(H,27,30,31)/t8-,9-,11-,14?/m0/s1.
What are the key properties of (2S,3S,5S)-2,5-dimethyl-1-[2-oxo-2-[[3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide?
(2S,3S,5S)-2,5-dimethyl-1-[2-oxo-2-[[3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide has a molecular weight of 506.41 g/mol, XLogP of 2.60, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S)-2,5-dimethyl-1-[2-oxo-2-[[3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 155277160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).