(3S)-N-[(R)-(4-fluorophenyl)-pyridin-4-ylmethyl]-2,3-dihydro-1-benzofuran-3-carboxamide

C21H17FN2O2 — CID 97213431

IUPAC(3S)-N-[(R)-(4-fluorophenyl)-pyridin-4-ylmethyl]-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESO=C(N[C@@H](c1ccncc1)c1ccc(F)cc1)[C@@H]1COc2ccccc21
InChIInChI=1S/C21H17FN2O2/c22-16-7-5-14(6-8-16)20(15-9-11-23-12-10-15)24-21(25)18-13-26-19-4-2-1-3-17(18)19/h1-12,18,20H,13H2,(H,24,25)/t18-,20-/m1/s1
InChIKeyNRRDIPWSOVBOBM-UYAOXDASSA-N
MW348.38 g/mol
LogP3.60
Rot. Bonds4

About (3S)-N-[(R)-(4-fluorophenyl)-pyridin-4-ylmethyl]-2,3-dihydro-1-benzofuran-3-carboxamide

(3S)-N-[(R)-(4-fluorophenyl)-pyridin-4-ylmethyl]-2,3-dihydro-1-benzofuran-3-carboxamide (PubChem CID 97213431) has the molecular formula C21H17FN2O2 and a molecular weight of 348.38 g/mol. Its IUPAC name is (3S)-N-[(R)-(4-fluorophenyl)-pyridin-4-ylmethyl]-2,3-dihydro-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(R)-(4-fluorophenyl)-pyridin-4-ylmethyl]-2,3-dihydro-1-benzofuran-3-carboxamide
PubChem CID97213431
Molecular FormulaC21H17FN2O2
Molecular Weight348.38 g/mol
Exact Mass348.13
IUPAC Name(3S)-N-[(R)-(4-fluorophenyl)-pyridin-4-ylmethyl]-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESO=C(N[C@@H](c1ccncc1)c1ccc(F)cc1)[C@@H]1COc2ccccc21
InChIInChI=1S/C21H17FN2O2/c22-16-7-5-14(6-8-16)20(15-9-11-23-12-10-15)24-21(25)18-13-26-19-4-2-1-3-17(18)19/h1-12,18,20H,13H2,(H,24,25)/t18-,20-/m1/s1
InChIKeyNRRDIPWSOVBOBM-UYAOXDASSA-N
XLogP3.60
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(R)-(4-fluorophenyl)-pyridin-4-ylmethyl]-2,3-dihydro-1-benzofuran-3-carboxamide?
The IUPAC name of (3S)-N-[(R)-(4-fluorophenyl)-pyridin-4-ylmethyl]-2,3-dihydro-1-benzofuran-3-carboxamide (CID 97213431) is (3S)-N-[(R)-(4-fluorophenyl)-pyridin-4-ylmethyl]-2,3-dihydro-1-benzofuran-3-carboxamide.
What is the SMILES notation for (3S)-N-[(R)-(4-fluorophenyl)-pyridin-4-ylmethyl]-2,3-dihydro-1-benzofuran-3-carboxamide?
The canonical SMILES for (3S)-N-[(R)-(4-fluorophenyl)-pyridin-4-ylmethyl]-2,3-dihydro-1-benzofuran-3-carboxamide is O=C(N[C@@H](c1ccncc1)c1ccc(F)cc1)[C@@H]1COc2ccccc21.
What is the InChIKey of (3S)-N-[(R)-(4-fluorophenyl)-pyridin-4-ylmethyl]-2,3-dihydro-1-benzofuran-3-carboxamide?
The InChIKey is NRRDIPWSOVBOBM-UYAOXDASSA-N. The full InChI is InChI=1S/C21H17FN2O2/c22-16-7-5-14(6-8-16)20(15-9-11-23-12-10-15)24-21(25)18-13-26-19-4-2-1-3-17(18)19/h1-12,18,20H,13H2,(H,24,25)/t18-,20-/m1/s1.
What are the key properties of (3S)-N-[(R)-(4-fluorophenyl)-pyridin-4-ylmethyl]-2,3-dihydro-1-benzofuran-3-carboxamide?
(3S)-N-[(R)-(4-fluorophenyl)-pyridin-4-ylmethyl]-2,3-dihydro-1-benzofuran-3-carboxamide has a molecular weight of 348.38 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(R)-(4-fluorophenyl)-pyridin-4-ylmethyl]-2,3-dihydro-1-benzofuran-3-carboxamide is sourced from PubChem (CID 97213431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).