(2S)-N-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methyl]-2-(1,2,4-triazol-1-yl)propanamide

C16H19FN4O2 — CID 129489587

IUPAC(2S)-N-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESC[C@@H](C(=O)NC[C@@H]1CCO[C@H]1c1ccc(F)cc1)n1cncn1
InChIInChI=1S/C16H19FN4O2/c1-11(21-10-18-9-20-21)16(22)19-8-13-6-7-23-15(13)12-2-4-14(17)5-3-12/h2-5,9-11,13,15H,6-8H2,1H3,(H,19,22)/t11-,13-,15-/m0/s1
InChIKeyXMCOAVZDCVXUNJ-WHOFXGATSA-N
MW318.35 g/mol
LogP1.87
Rot. Bonds5

About (2S)-N-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methyl]-2-(1,2,4-triazol-1-yl)propanamide

(2S)-N-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methyl]-2-(1,2,4-triazol-1-yl)propanamide (PubChem CID 129489587) has the molecular formula C16H19FN4O2 and a molecular weight of 318.35 g/mol. Its IUPAC name is (2S)-N-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methyl]-2-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methyl]-2-(1,2,4-triazol-1-yl)propanamide
PubChem CID129489587
Molecular FormulaC16H19FN4O2
Molecular Weight318.35 g/mol
Exact Mass318.15
IUPAC Name(2S)-N-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESC[C@@H](C(=O)NC[C@@H]1CCO[C@H]1c1ccc(F)cc1)n1cncn1
InChIInChI=1S/C16H19FN4O2/c1-11(21-10-18-9-20-21)16(22)19-8-13-6-7-23-15(13)12-2-4-14(17)5-3-12/h2-5,9-11,13,15H,6-8H2,1H3,(H,19,22)/t11-,13-,15-/m0/s1
InChIKeyXMCOAVZDCVXUNJ-WHOFXGATSA-N
XLogP1.87
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[[(2S,3R)-2-phenyloxolan-3-yl]methyl]-2-pyrrol-1-ylpropanamide
CID 129328039
N-[[(2S,3R)-2-phenyloxolan-3-yl]methyl]-2-pyrrol-1-ylpropanamide
CID 129004071
(2R)-1-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 94021616
(2S)-N-[(2-fluorophenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 34950323
3-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120701748
N-[[(2S,3R)-2-phenyloxolan-3-yl]methyl]-2-pyridin-3-ylpropanamide
CID 129002179
N-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methyl]-6-pyrrolidin-1-ylpyridazine-3-carboxamide
CID 138031660
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[(2-phenyloxan-3-yl)methyl]propanamide
CID 86843807
1-[2-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methylamino]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 120701746
1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 111109338
(2R)-N-[(2-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 34950969
1-[(2R)-3-methylbutan-2-yl]-3-[[(2S,3R)-2-phenyloxolan-3-yl]methyl]urea
CID 129331695

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methyl]-2-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of (2S)-N-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methyl]-2-(1,2,4-triazol-1-yl)propanamide (CID 129489587) is (2S)-N-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methyl]-2-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for (2S)-N-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methyl]-2-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for (2S)-N-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methyl]-2-(1,2,4-triazol-1-yl)propanamide is C[C@@H](C(=O)NC[C@@H]1CCO[C@H]1c1ccc(F)cc1)n1cncn1.
What is the InChIKey of (2S)-N-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methyl]-2-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is XMCOAVZDCVXUNJ-WHOFXGATSA-N. The full InChI is InChI=1S/C16H19FN4O2/c1-11(21-10-18-9-20-21)16(22)19-8-13-6-7-23-15(13)12-2-4-14(17)5-3-12/h2-5,9-11,13,15H,6-8H2,1H3,(H,19,22)/t11-,13-,15-/m0/s1.
What are the key properties of (2S)-N-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methyl]-2-(1,2,4-triazol-1-yl)propanamide?
(2S)-N-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methyl]-2-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 318.35 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methyl]-2-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 129489587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).