tert-butyl 4-[2-[4-(difluoromethyl)phenyl]-1,3-benzoxazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C24H24F2N2O3 — CID 71114463

IUPACtert-butyl 4-[2-[4-(difluoromethyl)phenyl]-1,3-benzoxazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc3nc(-c4ccc(C(F)F)cc4)oc3c2)CC1
InChIInChI=1S/C24H24F2N2O3/c1-24(2,3)31-23(29)28-12-10-15(11-13-28)18-8-9-19-20(14-18)30-22(27-19)17-6-4-16(5-7-17)21(25)26/h4-10,14,21H,11-13H2,1-3H3
InChIKeyFXODNTAHRZEQQI-UHFFFAOYSA-N
MW426.46 g/mol
LogP6.46
Rot. Bonds3

About tert-butyl 4-[2-[4-(difluoromethyl)phenyl]-1,3-benzoxazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[2-[4-(difluoromethyl)phenyl]-1,3-benzoxazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 71114463) has the molecular formula C24H24F2N2O3 and a molecular weight of 426.46 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-(difluoromethyl)phenyl]-1,3-benzoxazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-(difluoromethyl)phenyl]-1,3-benzoxazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID71114463
Molecular FormulaC24H24F2N2O3
Molecular Weight426.46 g/mol
Exact Mass426.18
IUPAC Nametert-butyl 4-[2-[4-(difluoromethyl)phenyl]-1,3-benzoxazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc3nc(-c4ccc(C(F)F)cc4)oc3c2)CC1
InChIInChI=1S/C24H24F2N2O3/c1-24(2,3)31-23(29)28-12-10-15(11-13-28)18-8-9-19-20(14-18)30-22(27-19)17-6-4-16(5-7-17)21(25)26/h4-10,14,21H,11-13H2,1-3H3
InChIKeyFXODNTAHRZEQQI-UHFFFAOYSA-N
XLogP6.46
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.46
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 71257282
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(trifluoromethyl)benzoic acid
CID 134159387
tert-butyl 4-[4-(2,2-dibromoethenyl)-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 134362502
tert-butyl 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 18364827
tert-butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53415310
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
tert-butyl 4-(1,3-benzothiazol-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 141422344
tert-butyl 4-(3-acetylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 166095111
tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 19705303
tert-butyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-oxazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 45141050
tert-butyl 4-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 121409563
tert-butyl 4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 153283520

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-(difluoromethyl)phenyl]-1,3-benzoxazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-(difluoromethyl)phenyl]-1,3-benzoxazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 71114463) is tert-butyl 4-[2-[4-(difluoromethyl)phenyl]-1,3-benzoxazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-(difluoromethyl)phenyl]-1,3-benzoxazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-(difluoromethyl)phenyl]-1,3-benzoxazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2ccc3nc(-c4ccc(C(F)F)cc4)oc3c2)CC1.
What is the InChIKey of tert-butyl 4-[2-[4-(difluoromethyl)phenyl]-1,3-benzoxazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is FXODNTAHRZEQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N2O3/c1-24(2,3)31-23(29)28-12-10-15(11-13-28)18-8-9-19-20(14-18)30-22(27-19)17-6-4-16(5-7-17)21(25)26/h4-10,14,21H,11-13H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[4-(difluoromethyl)phenyl]-1,3-benzoxazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[2-[4-(difluoromethyl)phenyl]-1,3-benzoxazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 426.46 g/mol, XLogP of 6.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-(difluoromethyl)phenyl]-1,3-benzoxazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 71114463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).