4,4-difluoro-N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]cyclohexane-1-carboxamide

C15H21F2N3O2 — CID 128986223

IUPAC4,4-difluoro-N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]cyclohexane-1-carboxamide
SMILESCn1ccnc1[C@H]1OCC[C@@H]1NC(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C15H21F2N3O2/c1-20-8-7-18-13(20)12-11(4-9-22-12)19-14(21)10-2-5-15(16,17)6-3-10/h7-8,10-12H,2-6,9H2,1H3,(H,19,21)/t11-,12-/m0/s1
InChIKeyWCAJZFUEGQRYKD-RYUDHWBXSA-N
MW313.35 g/mol
LogP2.19
Rot. Bonds3

About 4,4-difluoro-N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]cyclohexane-1-carboxamide

4,4-difluoro-N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]cyclohexane-1-carboxamide (PubChem CID 128986223) has the molecular formula C15H21F2N3O2 and a molecular weight of 313.35 g/mol. Its IUPAC name is 4,4-difluoro-N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4,4-difluoro-N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]cyclohexane-1-carboxamide
PubChem CID128986223
Molecular FormulaC15H21F2N3O2
Molecular Weight313.35 g/mol
Exact Mass313.16
IUPAC Name4,4-difluoro-N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]cyclohexane-1-carboxamide
SMILESCn1ccnc1[C@H]1OCC[C@@H]1NC(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C15H21F2N3O2/c1-20-8-7-18-13(20)12-11(4-9-22-12)19-14(21)10-2-5-15(16,17)6-3-10/h7-8,10-12H,2-6,9H2,1H3,(H,19,21)/t11-,12-/m0/s1
InChIKeyWCAJZFUEGQRYKD-RYUDHWBXSA-N
XLogP2.19
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4,4-difluoro-N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]cyclohexane-1-carboxamide (CID 128986223) is 4,4-difluoro-N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4,4-difluoro-N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4,4-difluoro-N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]cyclohexane-1-carboxamide is Cn1ccnc1[C@H]1OCC[C@@H]1NC(=O)C1CCC(F)(F)CC1.
What is the InChIKey of 4,4-difluoro-N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]cyclohexane-1-carboxamide?
The InChIKey is WCAJZFUEGQRYKD-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H21F2N3O2/c1-20-8-7-18-13(20)12-11(4-9-22-12)19-14(21)10-2-5-15(16,17)6-3-10/h7-8,10-12H,2-6,9H2,1H3,(H,19,21)/t11-,12-/m0/s1.
What are the key properties of 4,4-difluoro-N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]cyclohexane-1-carboxamide?
4,4-difluoro-N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]cyclohexane-1-carboxamide has a molecular weight of 313.35 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 128986223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).