4-fluoro-N-[(1R,2R,4S)-2-hydroxy-4-(oxan-4-ylcarbamoyl)cyclopentyl]-2-methoxybenzamide;formic acid

C20H27FN2O7 — CID 163337923

IUPAC4-fluoro-N-[(1R,2R,4S)-2-hydroxy-4-(oxan-4-ylcarbamoyl)cyclopentyl]-2-methoxybenzamide;formic acid
SMILESCOc1cc(F)ccc1C(=O)N[C@@H]1C[C@H](C(=O)NC2CCOCC2)C[C@H]1O.O=CO
InChIInChI=1S/C19H25FN2O5.CH2O2/c1-26-17-10-12(20)2-3-14(17)19(25)22-15-8-11(9-16(15)23)18(24)21-13-4-6-27-7-5-13;2-1-3/h2-3,10-11,13,15-16,23H,4-9H2,1H3,(H,21,24)(H,22,25);1H,(H,2,3)/t11-,15+,16+;/m0./s1
InChIKeyCFAPHVQUTGEGTH-SLNIVHKSSA-N
MW426.44 g/mol
LogP0.70
Rot. Bonds5

About 4-fluoro-N-[(1R,2R,4S)-2-hydroxy-4-(oxan-4-ylcarbamoyl)cyclopentyl]-2-methoxybenzamide;formic acid

4-fluoro-N-[(1R,2R,4S)-2-hydroxy-4-(oxan-4-ylcarbamoyl)cyclopentyl]-2-methoxybenzamide;formic acid (PubChem CID 163337923) has the molecular formula C20H27FN2O7 and a molecular weight of 426.44 g/mol. Its IUPAC name is 4-fluoro-N-[(1R,2R,4S)-2-hydroxy-4-(oxan-4-ylcarbamoyl)cyclopentyl]-2-methoxybenzamide;formic acid.

Molecular Properties

Compound Name4-fluoro-N-[(1R,2R,4S)-2-hydroxy-4-(oxan-4-ylcarbamoyl)cyclopentyl]-2-methoxybenzamide;formic acid
PubChem CID163337923
Molecular FormulaC20H27FN2O7
Molecular Weight426.44 g/mol
Exact Mass426.18
IUPAC Name4-fluoro-N-[(1R,2R,4S)-2-hydroxy-4-(oxan-4-ylcarbamoyl)cyclopentyl]-2-methoxybenzamide;formic acid
SMILESCOc1cc(F)ccc1C(=O)N[C@@H]1C[C@H](C(=O)NC2CCOCC2)C[C@H]1O.O=CO
InChIInChI=1S/C19H25FN2O5.CH2O2/c1-26-17-10-12(20)2-3-14(17)19(25)22-15-8-11(9-16(15)23)18(24)21-13-4-6-27-7-5-13;2-1-3/h2-3,10-11,13,15-16,23H,4-9H2,1H3,(H,21,24)(H,22,25);1H,(H,2,3)/t11-,15+,16+;/m0./s1
InChIKeyCFAPHVQUTGEGTH-SLNIVHKSSA-N
XLogP0.70
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(1R,2R,4S)-2-hydroxy-4-(oxan-4-ylcarbamoyl)cyclopentyl]-2-methoxybenzamide;formic acid?
The IUPAC name of 4-fluoro-N-[(1R,2R,4S)-2-hydroxy-4-(oxan-4-ylcarbamoyl)cyclopentyl]-2-methoxybenzamide;formic acid (CID 163337923) is 4-fluoro-N-[(1R,2R,4S)-2-hydroxy-4-(oxan-4-ylcarbamoyl)cyclopentyl]-2-methoxybenzamide;formic acid.
What is the SMILES notation for 4-fluoro-N-[(1R,2R,4S)-2-hydroxy-4-(oxan-4-ylcarbamoyl)cyclopentyl]-2-methoxybenzamide;formic acid?
The canonical SMILES for 4-fluoro-N-[(1R,2R,4S)-2-hydroxy-4-(oxan-4-ylcarbamoyl)cyclopentyl]-2-methoxybenzamide;formic acid is COc1cc(F)ccc1C(=O)N[C@@H]1C[C@H](C(=O)NC2CCOCC2)C[C@H]1O.O=CO.
What is the InChIKey of 4-fluoro-N-[(1R,2R,4S)-2-hydroxy-4-(oxan-4-ylcarbamoyl)cyclopentyl]-2-methoxybenzamide;formic acid?
The InChIKey is CFAPHVQUTGEGTH-SLNIVHKSSA-N. The full InChI is InChI=1S/C19H25FN2O5.CH2O2/c1-26-17-10-12(20)2-3-14(17)19(25)22-15-8-11(9-16(15)23)18(24)21-13-4-6-27-7-5-13;2-1-3/h2-3,10-11,13,15-16,23H,4-9H2,1H3,(H,21,24)(H,22,25);1H,(H,2,3)/t11-,15+,16+;/m0./s1.
What are the key properties of 4-fluoro-N-[(1R,2R,4S)-2-hydroxy-4-(oxan-4-ylcarbamoyl)cyclopentyl]-2-methoxybenzamide;formic acid?
4-fluoro-N-[(1R,2R,4S)-2-hydroxy-4-(oxan-4-ylcarbamoyl)cyclopentyl]-2-methoxybenzamide;formic acid has a molecular weight of 426.44 g/mol, XLogP of 0.70, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(1R,2R,4S)-2-hydroxy-4-(oxan-4-ylcarbamoyl)cyclopentyl]-2-methoxybenzamide;formic acid is sourced from PubChem (CID 163337923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).