(2R,3R)-N-[(1S)-1-(4-fluoro-2-methylphenyl)ethyl]-3-(pyrazol-1-ylmethyl)oxolane-2-carboxamide

C18H22FN3O2 — CID 136586790

IUPAC(2R,3R)-N-[(1S)-1-(4-fluoro-2-methylphenyl)ethyl]-3-(pyrazol-1-ylmethyl)oxolane-2-carboxamide
SMILESCc1cc(F)ccc1[C@H](C)NC(=O)[C@@H]1OCC[C@@H]1Cn1cccn1
InChIInChI=1S/C18H22FN3O2/c1-12-10-15(19)4-5-16(12)13(2)21-18(23)17-14(6-9-24-17)11-22-8-3-7-20-22/h3-5,7-8,10,13-14,17H,6,9,11H2,1-2H3,(H,21,23)/t13-,14+,17+/m0/s1
InChIKeyJYQGXVGHHRFJAI-JJRVBVJISA-N
MW331.39 g/mol
LogP2.61
Rot. Bonds5

About (2R,3R)-N-[(1S)-1-(4-fluoro-2-methylphenyl)ethyl]-3-(pyrazol-1-ylmethyl)oxolane-2-carboxamide

(2R,3R)-N-[(1S)-1-(4-fluoro-2-methylphenyl)ethyl]-3-(pyrazol-1-ylmethyl)oxolane-2-carboxamide (PubChem CID 136586790) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is (2R,3R)-N-[(1S)-1-(4-fluoro-2-methylphenyl)ethyl]-3-(pyrazol-1-ylmethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2R,3R)-N-[(1S)-1-(4-fluoro-2-methylphenyl)ethyl]-3-(pyrazol-1-ylmethyl)oxolane-2-carboxamide
PubChem CID136586790
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name(2R,3R)-N-[(1S)-1-(4-fluoro-2-methylphenyl)ethyl]-3-(pyrazol-1-ylmethyl)oxolane-2-carboxamide
SMILESCc1cc(F)ccc1[C@H](C)NC(=O)[C@@H]1OCC[C@@H]1Cn1cccn1
InChIInChI=1S/C18H22FN3O2/c1-12-10-15(19)4-5-16(12)13(2)21-18(23)17-14(6-9-24-17)11-22-8-3-7-20-22/h3-5,7-8,10,13-14,17H,6,9,11H2,1-2H3,(H,21,23)/t13-,14+,17+/m0/s1
InChIKeyJYQGXVGHHRFJAI-JJRVBVJISA-N
XLogP2.61
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[(1S)-1-(4-fluoro-2-methylphenyl)ethyl]-3-(pyrazol-1-ylmethyl)oxolane-2-carboxamide?
The IUPAC name of (2R,3R)-N-[(1S)-1-(4-fluoro-2-methylphenyl)ethyl]-3-(pyrazol-1-ylmethyl)oxolane-2-carboxamide (CID 136586790) is (2R,3R)-N-[(1S)-1-(4-fluoro-2-methylphenyl)ethyl]-3-(pyrazol-1-ylmethyl)oxolane-2-carboxamide.
What is the SMILES notation for (2R,3R)-N-[(1S)-1-(4-fluoro-2-methylphenyl)ethyl]-3-(pyrazol-1-ylmethyl)oxolane-2-carboxamide?
The canonical SMILES for (2R,3R)-N-[(1S)-1-(4-fluoro-2-methylphenyl)ethyl]-3-(pyrazol-1-ylmethyl)oxolane-2-carboxamide is Cc1cc(F)ccc1[C@H](C)NC(=O)[C@@H]1OCC[C@@H]1Cn1cccn1.
What is the InChIKey of (2R,3R)-N-[(1S)-1-(4-fluoro-2-methylphenyl)ethyl]-3-(pyrazol-1-ylmethyl)oxolane-2-carboxamide?
The InChIKey is JYQGXVGHHRFJAI-JJRVBVJISA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-12-10-15(19)4-5-16(12)13(2)21-18(23)17-14(6-9-24-17)11-22-8-3-7-20-22/h3-5,7-8,10,13-14,17H,6,9,11H2,1-2H3,(H,21,23)/t13-,14+,17+/m0/s1.
What are the key properties of (2R,3R)-N-[(1S)-1-(4-fluoro-2-methylphenyl)ethyl]-3-(pyrazol-1-ylmethyl)oxolane-2-carboxamide?
(2R,3R)-N-[(1S)-1-(4-fluoro-2-methylphenyl)ethyl]-3-(pyrazol-1-ylmethyl)oxolane-2-carboxamide has a molecular weight of 331.39 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[(1S)-1-(4-fluoro-2-methylphenyl)ethyl]-3-(pyrazol-1-ylmethyl)oxolane-2-carboxamide is sourced from PubChem (CID 136586790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).