(3S,4S)-1-[2-(4-fluorophenyl)triazole-4-carbonyl]-4-methylpyrrolidine-3-carboxamide

C15H16FN5O2 — CID 128988772

IUPAC(3S,4S)-1-[2-(4-fluorophenyl)triazole-4-carbonyl]-4-methylpyrrolidine-3-carboxamide
SMILESC[C@@H]1CN(C(=O)c2cnn(-c3ccc(F)cc3)n2)C[C@H]1C(N)=O
InChIInChI=1S/C15H16FN5O2/c1-9-7-20(8-12(9)14(17)22)15(23)13-6-18-21(19-13)11-4-2-10(16)3-5-11/h2-6,9,12H,7-8H2,1H3,(H2,17,22)/t9-,12-/m1/s1
InChIKeyPASXQBQCRUQMLC-BXKDBHETSA-N
MW317.32 g/mol
LogP0.60
Rot. Bonds3

About (3S,4S)-1-[2-(4-fluorophenyl)triazole-4-carbonyl]-4-methylpyrrolidine-3-carboxamide

(3S,4S)-1-[2-(4-fluorophenyl)triazole-4-carbonyl]-4-methylpyrrolidine-3-carboxamide (PubChem CID 128988772) has the molecular formula C15H16FN5O2 and a molecular weight of 317.32 g/mol. Its IUPAC name is (3S,4S)-1-[2-(4-fluorophenyl)triazole-4-carbonyl]-4-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-[2-(4-fluorophenyl)triazole-4-carbonyl]-4-methylpyrrolidine-3-carboxamide
PubChem CID128988772
Molecular FormulaC15H16FN5O2
Molecular Weight317.32 g/mol
Exact Mass317.13
IUPAC Name(3S,4S)-1-[2-(4-fluorophenyl)triazole-4-carbonyl]-4-methylpyrrolidine-3-carboxamide
SMILESC[C@@H]1CN(C(=O)c2cnn(-c3ccc(F)cc3)n2)C[C@H]1C(N)=O
InChIInChI=1S/C15H16FN5O2/c1-9-7-20(8-12(9)14(17)22)15(23)13-6-18-21(19-13)11-4-2-10(16)3-5-11/h2-6,9,12H,7-8H2,1H3,(H2,17,22)/t9-,12-/m1/s1
InChIKeyPASXQBQCRUQMLC-BXKDBHETSA-N
XLogP0.60
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(4-fluorophenyl)triazole-4-carbonyl]-4-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-[2-(4-fluorophenyl)triazole-4-carbonyl]-4-methylpyrrolidine-3-carboxamide (CID 128988772) is (3S,4S)-1-[2-(4-fluorophenyl)triazole-4-carbonyl]-4-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-[2-(4-fluorophenyl)triazole-4-carbonyl]-4-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-[2-(4-fluorophenyl)triazole-4-carbonyl]-4-methylpyrrolidine-3-carboxamide is C[C@@H]1CN(C(=O)c2cnn(-c3ccc(F)cc3)n2)C[C@H]1C(N)=O.
What is the InChIKey of (3S,4S)-1-[2-(4-fluorophenyl)triazole-4-carbonyl]-4-methylpyrrolidine-3-carboxamide?
The InChIKey is PASXQBQCRUQMLC-BXKDBHETSA-N. The full InChI is InChI=1S/C15H16FN5O2/c1-9-7-20(8-12(9)14(17)22)15(23)13-6-18-21(19-13)11-4-2-10(16)3-5-11/h2-6,9,12H,7-8H2,1H3,(H2,17,22)/t9-,12-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(4-fluorophenyl)triazole-4-carbonyl]-4-methylpyrrolidine-3-carboxamide?
(3S,4S)-1-[2-(4-fluorophenyl)triazole-4-carbonyl]-4-methylpyrrolidine-3-carboxamide has a molecular weight of 317.32 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(4-fluorophenyl)triazole-4-carbonyl]-4-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 128988772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).