[5-[5-chloro-6-[1-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-1,3-oxazol-4-yl]methanol

C21H16Cl2F3N3O2 — CID 71014548

IUPAC[5-[5-chloro-6-[1-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-1,3-oxazol-4-yl]methanol
SMILESOCc1ncoc1-c1cnc(C2=CCN(c3ccc(C(F)(F)F)c(Cl)c3)CC2)c(Cl)c1
InChIInChI=1S/C21H16Cl2F3N3O2/c22-16-8-14(1-2-15(16)21(24,25)26)29-5-3-12(4-6-29)19-17(23)7-13(9-27-19)20-18(10-30)28-11-31-20/h1-3,7-9,11,30H,4-6,10H2
InChIKeyZGKLLXCTABXOLT-UHFFFAOYSA-N
MW470.28 g/mol
LogP5.85
Rot. Bonds4

About [5-[5-chloro-6-[1-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-1,3-oxazol-4-yl]methanol

[5-[5-chloro-6-[1-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-1,3-oxazol-4-yl]methanol (PubChem CID 71014548) has the molecular formula C21H16Cl2F3N3O2 and a molecular weight of 470.28 g/mol. Its IUPAC name is [5-[5-chloro-6-[1-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-1,3-oxazol-4-yl]methanol.

Molecular Properties

Compound Name[5-[5-chloro-6-[1-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-1,3-oxazol-4-yl]methanol
PubChem CID71014548
Molecular FormulaC21H16Cl2F3N3O2
Molecular Weight470.28 g/mol
Exact Mass469.06
IUPAC Name[5-[5-chloro-6-[1-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-1,3-oxazol-4-yl]methanol
SMILESOCc1ncoc1-c1cnc(C2=CCN(c3ccc(C(F)(F)F)c(Cl)c3)CC2)c(Cl)c1
InChIInChI=1S/C21H16Cl2F3N3O2/c22-16-8-14(1-2-15(16)21(24,25)26)29-5-3-12(4-6-29)19-17(23)7-13(9-27-19)20-18(10-30)28-11-31-20/h1-3,7-9,11,30H,4-6,10H2
InChIKeyZGKLLXCTABXOLT-UHFFFAOYSA-N
XLogP5.85
TPSA62.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.28
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[5-chloro-6-[1-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-1,3-oxazol-4-yl]methanol?
The IUPAC name of [5-[5-chloro-6-[1-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-1,3-oxazol-4-yl]methanol (CID 71014548) is [5-[5-chloro-6-[1-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-1,3-oxazol-4-yl]methanol.
What is the SMILES notation for [5-[5-chloro-6-[1-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-1,3-oxazol-4-yl]methanol?
The canonical SMILES for [5-[5-chloro-6-[1-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-1,3-oxazol-4-yl]methanol is OCc1ncoc1-c1cnc(C2=CCN(c3ccc(C(F)(F)F)c(Cl)c3)CC2)c(Cl)c1.
What is the InChIKey of [5-[5-chloro-6-[1-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-1,3-oxazol-4-yl]methanol?
The InChIKey is ZGKLLXCTABXOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F3N3O2/c22-16-8-14(1-2-15(16)21(24,25)26)29-5-3-12(4-6-29)19-17(23)7-13(9-27-19)20-18(10-30)28-11-31-20/h1-3,7-9,11,30H,4-6,10H2.
What are the key properties of [5-[5-chloro-6-[1-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-1,3-oxazol-4-yl]methanol?
[5-[5-chloro-6-[1-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-1,3-oxazol-4-yl]methanol has a molecular weight of 470.28 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-chloro-6-[1-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-1,3-oxazol-4-yl]methanol is sourced from PubChem (CID 71014548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).