(2S,3S)-2-(fluoromethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide

C18H17FN2O3 — CID 131987176

IUPAC(2S,3S)-2-(fluoromethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
SMILESCNC(=O)c1cc(C(N)=O)cc2c1O[C@H](CF)[C@H]2c1ccccc1
InChIInChI=1S/C18H17FN2O3/c1-21-18(23)13-8-11(17(20)22)7-12-15(10-5-3-2-4-6-10)14(9-19)24-16(12)13/h2-8,14-15H,9H2,1H3,(H2,20,22)(H,21,23)/t14-,15+/m1/s1
InChIKeyHVXJTXDGSUJOOO-CABCVRRESA-N
MW328.34 g/mol
LogP2.01
Rot. Bonds4

About (2S,3S)-2-(fluoromethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide

(2S,3S)-2-(fluoromethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide (PubChem CID 131987176) has the molecular formula C18H17FN2O3 and a molecular weight of 328.34 g/mol. Its IUPAC name is (2S,3S)-2-(fluoromethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide.

Molecular Properties

Compound Name(2S,3S)-2-(fluoromethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
PubChem CID131987176
Molecular FormulaC18H17FN2O3
Molecular Weight328.34 g/mol
Exact Mass328.12
IUPAC Name(2S,3S)-2-(fluoromethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
SMILESCNC(=O)c1cc(C(N)=O)cc2c1O[C@H](CF)[C@H]2c1ccccc1
InChIInChI=1S/C18H17FN2O3/c1-21-18(23)13-8-11(17(20)22)7-12-15(10-5-3-2-4-6-10)14(9-19)24-16(12)13/h2-8,14-15H,9H2,1H3,(H2,20,22)(H,21,23)/t14-,15+/m1/s1
InChIKeyHVXJTXDGSUJOOO-CABCVRRESA-N
XLogP2.01
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(fluoromethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The IUPAC name of (2S,3S)-2-(fluoromethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide (CID 131987176) is (2S,3S)-2-(fluoromethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide.
What is the SMILES notation for (2S,3S)-2-(fluoromethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The canonical SMILES for (2S,3S)-2-(fluoromethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide is CNC(=O)c1cc(C(N)=O)cc2c1O[C@H](CF)[C@H]2c1ccccc1.
What is the InChIKey of (2S,3S)-2-(fluoromethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The InChIKey is HVXJTXDGSUJOOO-CABCVRRESA-N. The full InChI is InChI=1S/C18H17FN2O3/c1-21-18(23)13-8-11(17(20)22)7-12-15(10-5-3-2-4-6-10)14(9-19)24-16(12)13/h2-8,14-15H,9H2,1H3,(H2,20,22)(H,21,23)/t14-,15+/m1/s1.
What are the key properties of (2S,3S)-2-(fluoromethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
(2S,3S)-2-(fluoromethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide has a molecular weight of 328.34 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(fluoromethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide is sourced from PubChem (CID 131987176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).