2,2-difluoro-2-(1-hydroxycyclobutyl)-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]acetamide

C15H21F2N3O3 — CID 128972719

IUPAC2,2-difluoro-2-(1-hydroxycyclobutyl)-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]acetamide
SMILESCn1cc([C@H]2OCCC[C@@H]2NC(=O)C(F)(F)C2(O)CCC2)cn1
InChIInChI=1S/C15H21F2N3O3/c1-20-9-10(8-18-20)12-11(4-2-7-23-12)19-13(21)15(16,17)14(22)5-3-6-14/h8-9,11-12,22H,2-7H2,1H3,(H,19,21)/t11-,12+/m0/s1
InChIKeyCBSRERCTDLZFDZ-NWDGAFQWSA-N
MW329.35 g/mol
LogP1.31
Rot. Bonds4

About 2,2-difluoro-2-(1-hydroxycyclobutyl)-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]acetamide

2,2-difluoro-2-(1-hydroxycyclobutyl)-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]acetamide (PubChem CID 128972719) has the molecular formula C15H21F2N3O3 and a molecular weight of 329.35 g/mol. Its IUPAC name is 2,2-difluoro-2-(1-hydroxycyclobutyl)-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]acetamide.

Molecular Properties

Compound Name2,2-difluoro-2-(1-hydroxycyclobutyl)-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]acetamide
PubChem CID128972719
Molecular FormulaC15H21F2N3O3
Molecular Weight329.35 g/mol
Exact Mass329.16
IUPAC Name2,2-difluoro-2-(1-hydroxycyclobutyl)-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]acetamide
SMILESCn1cc([C@H]2OCCC[C@@H]2NC(=O)C(F)(F)C2(O)CCC2)cn1
InChIInChI=1S/C15H21F2N3O3/c1-20-9-10(8-18-20)12-11(4-2-7-23-12)19-13(21)15(16,17)14(22)5-3-6-14/h8-9,11-12,22H,2-7H2,1H3,(H,19,21)/t11-,12+/m0/s1
InChIKeyCBSRERCTDLZFDZ-NWDGAFQWSA-N
XLogP1.31
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-(1-hydroxycyclobutyl)-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]acetamide?
The IUPAC name of 2,2-difluoro-2-(1-hydroxycyclobutyl)-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]acetamide (CID 128972719) is 2,2-difluoro-2-(1-hydroxycyclobutyl)-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]acetamide.
What is the SMILES notation for 2,2-difluoro-2-(1-hydroxycyclobutyl)-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]acetamide?
The canonical SMILES for 2,2-difluoro-2-(1-hydroxycyclobutyl)-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]acetamide is Cn1cc([C@H]2OCCC[C@@H]2NC(=O)C(F)(F)C2(O)CCC2)cn1.
What is the InChIKey of 2,2-difluoro-2-(1-hydroxycyclobutyl)-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]acetamide?
The InChIKey is CBSRERCTDLZFDZ-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H21F2N3O3/c1-20-9-10(8-18-20)12-11(4-2-7-23-12)19-13(21)15(16,17)14(22)5-3-6-14/h8-9,11-12,22H,2-7H2,1H3,(H,19,21)/t11-,12+/m0/s1.
What are the key properties of 2,2-difluoro-2-(1-hydroxycyclobutyl)-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]acetamide?
2,2-difluoro-2-(1-hydroxycyclobutyl)-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]acetamide has a molecular weight of 329.35 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-(1-hydroxycyclobutyl)-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]acetamide is sourced from PubChem (CID 128972719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).