(2S,3S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[(1S)-3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrolidine-3-carboxamide

C19H19ClF4N6O3 — CID 155277145

IUPAC(2S,3S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[(1S)-3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrolidine-3-carboxamide
SMILESC[C@H]1[C@@H](C(=O)Nc2ccc(F)c(Cl)c2)CCN1C(=O)C(=O)N[C@@H](CC(F)(F)F)c1cn[nH]n1
InChIInChI=1S/C19H19ClF4N6O3/c1-9-11(16(31)26-10-2-3-13(21)12(20)6-10)4-5-30(9)18(33)17(32)27-14(7-19(22,23)24)15-8-25-29-28-15/h2-3,6,8-9,11,14H,4-5,7H2,1H3,(H,26,31)(H,27,32)(H,25,28,29)/t9-,11-,14-/m0/s1
InChIKeyYUNJNDZAEGPIBD-CHIMOYNISA-N
MW490.85 g/mol
LogP2.58
Rot. Bonds5

About (2S,3S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[(1S)-3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrolidine-3-carboxamide

(2S,3S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[(1S)-3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrolidine-3-carboxamide (PubChem CID 155277145) has the molecular formula C19H19ClF4N6O3 and a molecular weight of 490.85 g/mol. Its IUPAC name is (2S,3S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[(1S)-3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[(1S)-3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrolidine-3-carboxamide
PubChem CID155277145
Molecular FormulaC19H19ClF4N6O3
Molecular Weight490.85 g/mol
Exact Mass490.11
IUPAC Name(2S,3S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[(1S)-3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrolidine-3-carboxamide
SMILESC[C@H]1[C@@H](C(=O)Nc2ccc(F)c(Cl)c2)CCN1C(=O)C(=O)N[C@@H](CC(F)(F)F)c1cn[nH]n1
InChIInChI=1S/C19H19ClF4N6O3/c1-9-11(16(31)26-10-2-3-13(21)12(20)6-10)4-5-30(9)18(33)17(32)27-14(7-19(22,23)24)15-8-25-29-28-15/h2-3,6,8-9,11,14H,4-5,7H2,1H3,(H,26,31)(H,27,32)(H,25,28,29)/t9-,11-,14-/m0/s1
InChIKeyYUNJNDZAEGPIBD-CHIMOYNISA-N
XLogP2.58
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.85
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[(1S)-3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrolidine-3-carboxamide?
The IUPAC name of (2S,3S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[(1S)-3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrolidine-3-carboxamide (CID 155277145) is (2S,3S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[(1S)-3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[(1S)-3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (2S,3S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[(1S)-3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrolidine-3-carboxamide is C[C@H]1[C@@H](C(=O)Nc2ccc(F)c(Cl)c2)CCN1C(=O)C(=O)N[C@@H](CC(F)(F)F)c1cn[nH]n1.
What is the InChIKey of (2S,3S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[(1S)-3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrolidine-3-carboxamide?
The InChIKey is YUNJNDZAEGPIBD-CHIMOYNISA-N. The full InChI is InChI=1S/C19H19ClF4N6O3/c1-9-11(16(31)26-10-2-3-13(21)12(20)6-10)4-5-30(9)18(33)17(32)27-14(7-19(22,23)24)15-8-25-29-28-15/h2-3,6,8-9,11,14H,4-5,7H2,1H3,(H,26,31)(H,27,32)(H,25,28,29)/t9-,11-,14-/m0/s1.
What are the key properties of (2S,3S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[(1S)-3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrolidine-3-carboxamide?
(2S,3S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[(1S)-3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrolidine-3-carboxamide has a molecular weight of 490.85 g/mol, XLogP of 2.58, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[(1S)-3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 155277145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).