(2R,3R)-N-[1-(2,4-difluorophenyl)ethyl]-2-(2-propan-2-ylpyrazol-3-yl)oxane-3-carboxamide

C20H25F2N3O2 — CID 126800314

IUPAC(2R,3R)-N-[1-(2,4-difluorophenyl)ethyl]-2-(2-propan-2-ylpyrazol-3-yl)oxane-3-carboxamide
SMILESCC(NC(=O)[C@@H]1CCCO[C@H]1c1ccnn1C(C)C)c1ccc(F)cc1F
InChIInChI=1S/C20H25F2N3O2/c1-12(2)25-18(8-9-23-25)19-16(5-4-10-27-19)20(26)24-13(3)15-7-6-14(21)11-17(15)22/h6-9,11-13,16,19H,4-5,10H2,1-3H3,(H,24,26)/t13?,16-,19-/m1/s1
InChIKeyXKJYXXFWXBPOQH-FDMCOVCTSA-N
MW377.44 g/mol
LogP4.09
Rot. Bonds5

About (2R,3R)-N-[1-(2,4-difluorophenyl)ethyl]-2-(2-propan-2-ylpyrazol-3-yl)oxane-3-carboxamide

(2R,3R)-N-[1-(2,4-difluorophenyl)ethyl]-2-(2-propan-2-ylpyrazol-3-yl)oxane-3-carboxamide (PubChem CID 126800314) has the molecular formula C20H25F2N3O2 and a molecular weight of 377.44 g/mol. Its IUPAC name is (2R,3R)-N-[1-(2,4-difluorophenyl)ethyl]-2-(2-propan-2-ylpyrazol-3-yl)oxane-3-carboxamide.

Molecular Properties

Compound Name(2R,3R)-N-[1-(2,4-difluorophenyl)ethyl]-2-(2-propan-2-ylpyrazol-3-yl)oxane-3-carboxamide
PubChem CID126800314
Molecular FormulaC20H25F2N3O2
Molecular Weight377.44 g/mol
Exact Mass377.19
IUPAC Name(2R,3R)-N-[1-(2,4-difluorophenyl)ethyl]-2-(2-propan-2-ylpyrazol-3-yl)oxane-3-carboxamide
SMILESCC(NC(=O)[C@@H]1CCCO[C@H]1c1ccnn1C(C)C)c1ccc(F)cc1F
InChIInChI=1S/C20H25F2N3O2/c1-12(2)25-18(8-9-23-25)19-16(5-4-10-27-19)20(26)24-13(3)15-7-6-14(21)11-17(15)22/h6-9,11-13,16,19H,4-5,10H2,1-3H3,(H,24,26)/t13?,16-,19-/m1/s1
InChIKeyXKJYXXFWXBPOQH-FDMCOVCTSA-N
XLogP4.09
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[1-(2,4-difluorophenyl)ethyl]-2-(2-propan-2-ylpyrazol-3-yl)oxane-3-carboxamide?
The IUPAC name of (2R,3R)-N-[1-(2,4-difluorophenyl)ethyl]-2-(2-propan-2-ylpyrazol-3-yl)oxane-3-carboxamide (CID 126800314) is (2R,3R)-N-[1-(2,4-difluorophenyl)ethyl]-2-(2-propan-2-ylpyrazol-3-yl)oxane-3-carboxamide.
What is the SMILES notation for (2R,3R)-N-[1-(2,4-difluorophenyl)ethyl]-2-(2-propan-2-ylpyrazol-3-yl)oxane-3-carboxamide?
The canonical SMILES for (2R,3R)-N-[1-(2,4-difluorophenyl)ethyl]-2-(2-propan-2-ylpyrazol-3-yl)oxane-3-carboxamide is CC(NC(=O)[C@@H]1CCCO[C@H]1c1ccnn1C(C)C)c1ccc(F)cc1F.
What is the InChIKey of (2R,3R)-N-[1-(2,4-difluorophenyl)ethyl]-2-(2-propan-2-ylpyrazol-3-yl)oxane-3-carboxamide?
The InChIKey is XKJYXXFWXBPOQH-FDMCOVCTSA-N. The full InChI is InChI=1S/C20H25F2N3O2/c1-12(2)25-18(8-9-23-25)19-16(5-4-10-27-19)20(26)24-13(3)15-7-6-14(21)11-17(15)22/h6-9,11-13,16,19H,4-5,10H2,1-3H3,(H,24,26)/t13?,16-,19-/m1/s1.
What are the key properties of (2R,3R)-N-[1-(2,4-difluorophenyl)ethyl]-2-(2-propan-2-ylpyrazol-3-yl)oxane-3-carboxamide?
(2R,3R)-N-[1-(2,4-difluorophenyl)ethyl]-2-(2-propan-2-ylpyrazol-3-yl)oxane-3-carboxamide has a molecular weight of 377.44 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[1-(2,4-difluorophenyl)ethyl]-2-(2-propan-2-ylpyrazol-3-yl)oxane-3-carboxamide is sourced from PubChem (CID 126800314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).