(3R,4R)-3-hydroxy-4-(triazol-1-yl)-N-[(2S)-1,1,1-trifluorobutan-2-yl]pyrrolidine-1-carboxamide

C11H16F3N5O2 — CID 167966127

IUPAC(3R,4R)-3-hydroxy-4-(triazol-1-yl)-N-[(2S)-1,1,1-trifluorobutan-2-yl]pyrrolidine-1-carboxamide
SMILESCC[C@H](NC(=O)N1C[C@@H](O)[C@H](n2ccnn2)C1)C(F)(F)F
InChIInChI=1S/C11H16F3N5O2/c1-2-9(11(12,13)14)16-10(21)18-5-7(8(20)6-18)19-4-3-15-17-19/h3-4,7-9,20H,2,5-6H2,1H3,(H,16,21)/t7-,8-,9+/m1/s1
InChIKeyJRZZMXUSKVXJHK-HLTSFMKQSA-N
MW307.28 g/mol
LogP0.55
Rot. Bonds3

About (3R,4R)-3-hydroxy-4-(triazol-1-yl)-N-[(2S)-1,1,1-trifluorobutan-2-yl]pyrrolidine-1-carboxamide

(3R,4R)-3-hydroxy-4-(triazol-1-yl)-N-[(2S)-1,1,1-trifluorobutan-2-yl]pyrrolidine-1-carboxamide (PubChem CID 167966127) has the molecular formula C11H16F3N5O2 and a molecular weight of 307.28 g/mol. Its IUPAC name is (3R,4R)-3-hydroxy-4-(triazol-1-yl)-N-[(2S)-1,1,1-trifluorobutan-2-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R,4R)-3-hydroxy-4-(triazol-1-yl)-N-[(2S)-1,1,1-trifluorobutan-2-yl]pyrrolidine-1-carboxamide
PubChem CID167966127
Molecular FormulaC11H16F3N5O2
Molecular Weight307.28 g/mol
Exact Mass307.13
IUPAC Name(3R,4R)-3-hydroxy-4-(triazol-1-yl)-N-[(2S)-1,1,1-trifluorobutan-2-yl]pyrrolidine-1-carboxamide
SMILESCC[C@H](NC(=O)N1C[C@@H](O)[C@H](n2ccnn2)C1)C(F)(F)F
InChIInChI=1S/C11H16F3N5O2/c1-2-9(11(12,13)14)16-10(21)18-5-7(8(20)6-18)19-4-3-15-17-19/h3-4,7-9,20H,2,5-6H2,1H3,(H,16,21)/t7-,8-,9+/m1/s1
InChIKeyJRZZMXUSKVXJHK-HLTSFMKQSA-N
XLogP0.55
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 50.55
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-[(2S)-1,1,1-trifluorobutan-2-yl]pyrrolidine-1-carboxamide?
The IUPAC name of (3R,4R)-3-hydroxy-4-(triazol-1-yl)-N-[(2S)-1,1,1-trifluorobutan-2-yl]pyrrolidine-1-carboxamide (CID 167966127) is (3R,4R)-3-hydroxy-4-(triazol-1-yl)-N-[(2S)-1,1,1-trifluorobutan-2-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3R,4R)-3-hydroxy-4-(triazol-1-yl)-N-[(2S)-1,1,1-trifluorobutan-2-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3R,4R)-3-hydroxy-4-(triazol-1-yl)-N-[(2S)-1,1,1-trifluorobutan-2-yl]pyrrolidine-1-carboxamide is CC[C@H](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-[(2S)-1,1,1-trifluorobutan-2-yl]pyrrolidine-1-carboxamide?
The InChIKey is JRZZMXUSKVXJHK-HLTSFMKQSA-N. The full InChI is InChI=1S/C11H16F3N5O2/c1-2-9(11(12,13)14)16-10(21)18-5-7(8(20)6-18)19-4-3-15-17-19/h3-4,7-9,20H,2,5-6H2,1H3,(H,16,21)/t7-,8-,9+/m1/s1.
What are the key properties of (3R,4R)-3-hydroxy-4-(triazol-1-yl)-N-[(2S)-1,1,1-trifluorobutan-2-yl]pyrrolidine-1-carboxamide?
(3R,4R)-3-hydroxy-4-(triazol-1-yl)-N-[(2S)-1,1,1-trifluorobutan-2-yl]pyrrolidine-1-carboxamide has a molecular weight of 307.28 g/mol, XLogP of 0.55, 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-[(2S)-1,1,1-trifluorobutan-2-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 167966127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).