N-[4-[1-(1,3-benzoxazol-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-2,6-difluorobenzamide

C26H21F2N3O2 — CID 24831276

IUPACN-[4-[1-(1,3-benzoxazol-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-2,6-difluorobenzamide
SMILESCC1=C(c2ccc(NC(=O)c3c(F)cccc3F)cc2)CN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C26H21F2N3O2/c1-16-13-14-31(26-30-22-7-2-3-8-23(22)33-26)15-19(16)17-9-11-18(12-10-17)29-25(32)24-20(27)5-4-6-21(24)28/h2-12H,13-15H2,1H3,(H,29,32)
InChIKeyGCFVZUFDCQLUJM-UHFFFAOYSA-N
MW445.47 g/mol
LogP6.04
Rot. Bonds4

About N-[4-[1-(1,3-benzoxazol-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-2,6-difluorobenzamide

N-[4-[1-(1,3-benzoxazol-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-2,6-difluorobenzamide (PubChem CID 24831276) has the molecular formula C26H21F2N3O2 and a molecular weight of 445.47 g/mol. Its IUPAC name is N-[4-[1-(1,3-benzoxazol-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[4-[1-(1,3-benzoxazol-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-2,6-difluorobenzamide
PubChem CID24831276
Molecular FormulaC26H21F2N3O2
Molecular Weight445.47 g/mol
Exact Mass445.16
IUPAC NameN-[4-[1-(1,3-benzoxazol-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-2,6-difluorobenzamide
SMILESCC1=C(c2ccc(NC(=O)c3c(F)cccc3F)cc2)CN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C26H21F2N3O2/c1-16-13-14-31(26-30-22-7-2-3-8-23(22)33-26)15-19(16)17-9-11-18(12-10-17)29-25(32)24-20(27)5-4-6-21(24)28/h2-12H,13-15H2,1H3,(H,29,32)
InChIKeyGCFVZUFDCQLUJM-UHFFFAOYSA-N
XLogP6.04
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.47
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(1,3-benzoxazol-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-2,6-difluorobenzamide?
The IUPAC name of N-[4-[1-(1,3-benzoxazol-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-2,6-difluorobenzamide (CID 24831276) is N-[4-[1-(1,3-benzoxazol-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[4-[1-(1,3-benzoxazol-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[4-[1-(1,3-benzoxazol-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-2,6-difluorobenzamide is CC1=C(c2ccc(NC(=O)c3c(F)cccc3F)cc2)CN(c2nc3ccccc3o2)CC1.
What is the InChIKey of N-[4-[1-(1,3-benzoxazol-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-2,6-difluorobenzamide?
The InChIKey is GCFVZUFDCQLUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N3O2/c1-16-13-14-31(26-30-22-7-2-3-8-23(22)33-26)15-19(16)17-9-11-18(12-10-17)29-25(32)24-20(27)5-4-6-21(24)28/h2-12H,13-15H2,1H3,(H,29,32).
What are the key properties of N-[4-[1-(1,3-benzoxazol-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-2,6-difluorobenzamide?
N-[4-[1-(1,3-benzoxazol-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-2,6-difluorobenzamide has a molecular weight of 445.47 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(1,3-benzoxazol-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 24831276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).