(3R,4R)-3-hydroxy-4-(triazol-1-yl)-N-(1,1,1-trifluoro-3-methylbutan-2-yl)pyrrolidine-1-carboxamide

C12H18F3N5O2 — CID 154807346

IUPAC(3R,4R)-3-hydroxy-4-(triazol-1-yl)-N-(1,1,1-trifluoro-3-methylbutan-2-yl)pyrrolidine-1-carboxamide
SMILESCC(C)C(NC(=O)N1C[C@@H](O)[C@H](n2ccnn2)C1)C(F)(F)F
InChIInChI=1S/C12H18F3N5O2/c1-7(2)10(12(13,14)15)17-11(22)19-5-8(9(21)6-19)20-4-3-16-18-20/h3-4,7-10,21H,5-6H2,1-2H3,(H,17,22)/t8-,9-,10?/m1/s1
InChIKeyUIMNAZAAEQGYPP-MGRQHWMJSA-N
MW321.30 g/mol
LogP0.79
Rot. Bonds3

About (3R,4R)-3-hydroxy-4-(triazol-1-yl)-N-(1,1,1-trifluoro-3-methylbutan-2-yl)pyrrolidine-1-carboxamide

(3R,4R)-3-hydroxy-4-(triazol-1-yl)-N-(1,1,1-trifluoro-3-methylbutan-2-yl)pyrrolidine-1-carboxamide (PubChem CID 154807346) has the molecular formula C12H18F3N5O2 and a molecular weight of 321.30 g/mol. Its IUPAC name is (3R,4R)-3-hydroxy-4-(triazol-1-yl)-N-(1,1,1-trifluoro-3-methylbutan-2-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R,4R)-3-hydroxy-4-(triazol-1-yl)-N-(1,1,1-trifluoro-3-methylbutan-2-yl)pyrrolidine-1-carboxamide
PubChem CID154807346
Molecular FormulaC12H18F3N5O2
Molecular Weight321.30 g/mol
Exact Mass321.14
IUPAC Name(3R,4R)-3-hydroxy-4-(triazol-1-yl)-N-(1,1,1-trifluoro-3-methylbutan-2-yl)pyrrolidine-1-carboxamide
SMILESCC(C)C(NC(=O)N1C[C@@H](O)[C@H](n2ccnn2)C1)C(F)(F)F
InChIInChI=1S/C12H18F3N5O2/c1-7(2)10(12(13,14)15)17-11(22)19-5-8(9(21)6-19)20-4-3-16-18-20/h3-4,7-10,21H,5-6H2,1-2H3,(H,17,22)/t8-,9-,10?/m1/s1
InChIKeyUIMNAZAAEQGYPP-MGRQHWMJSA-N
XLogP0.79
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-hydroxy-4-(triazol-1-yl)-N-(1,1,1-trifluoro-3-methylbutan-2-yl)pyrrolidine-1-carboxamide?
The IUPAC name of (3R,4R)-3-hydroxy-4-(triazol-1-yl)-N-(1,1,1-trifluoro-3-methylbutan-2-yl)pyrrolidine-1-carboxamide (CID 154807346) is (3R,4R)-3-hydroxy-4-(triazol-1-yl)-N-(1,1,1-trifluoro-3-methylbutan-2-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3R,4R)-3-hydroxy-4-(triazol-1-yl)-N-(1,1,1-trifluoro-3-methylbutan-2-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3R,4R)-3-hydroxy-4-(triazol-1-yl)-N-(1,1,1-trifluoro-3-methylbutan-2-yl)pyrrolidine-1-carboxamide is CC(C)C(NC(=O)N1C[C@@H](O)[C@H](n2ccnn2)C1)C(F)(F)F.
What is the InChIKey of (3R,4R)-3-hydroxy-4-(triazol-1-yl)-N-(1,1,1-trifluoro-3-methylbutan-2-yl)pyrrolidine-1-carboxamide?
The InChIKey is UIMNAZAAEQGYPP-MGRQHWMJSA-N. The full InChI is InChI=1S/C12H18F3N5O2/c1-7(2)10(12(13,14)15)17-11(22)19-5-8(9(21)6-19)20-4-3-16-18-20/h3-4,7-10,21H,5-6H2,1-2H3,(H,17,22)/t8-,9-,10?/m1/s1.
What are the key properties of (3R,4R)-3-hydroxy-4-(triazol-1-yl)-N-(1,1,1-trifluoro-3-methylbutan-2-yl)pyrrolidine-1-carboxamide?
(3R,4R)-3-hydroxy-4-(triazol-1-yl)-N-(1,1,1-trifluoro-3-methylbutan-2-yl)pyrrolidine-1-carboxamide has a molecular weight of 321.30 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-hydroxy-4-(triazol-1-yl)-N-(1,1,1-trifluoro-3-methylbutan-2-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 154807346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).