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

C20H16ClF3N4O2 — CID 71014546

IUPAC[3-[5-chloro-6-[1-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-1,2-oxazol-5-yl]methanol
SMILESOCc1cc(-c2cnc(C3C=CN(c4ccc(C(F)(F)F)cn4)CC3)c(Cl)c2)no1
InChIInChI=1S/C20H16ClF3N4O2/c21-16-7-13(17-8-15(11-29)30-27-17)9-26-19(16)12-3-5-28(6-4-12)18-2-1-14(10-25-18)20(22,23)24/h1-3,5,7-10,12,29H,4,6,11H2
InChIKeySRBAIHTYBURIQG-UHFFFAOYSA-N
MW436.82 g/mol
LogP4.80
Rot. Bonds4

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

[3-[5-chloro-6-[1-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-1,2-oxazol-5-yl]methanol (PubChem CID 71014546) has the molecular formula C20H16ClF3N4O2 and a molecular weight of 436.82 g/mol. Its IUPAC name is [3-[5-chloro-6-[1-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-1,2-oxazol-5-yl]methanol.

Molecular Properties

Compound Name[3-[5-chloro-6-[1-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-1,2-oxazol-5-yl]methanol
PubChem CID71014546
Molecular FormulaC20H16ClF3N4O2
Molecular Weight436.82 g/mol
Exact Mass436.09
IUPAC Name[3-[5-chloro-6-[1-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-1,2-oxazol-5-yl]methanol
SMILESOCc1cc(-c2cnc(C3C=CN(c4ccc(C(F)(F)F)cn4)CC3)c(Cl)c2)no1
InChIInChI=1S/C20H16ClF3N4O2/c21-16-7-13(17-8-15(11-29)30-27-17)9-26-19(16)12-3-5-28(6-4-12)18-2-1-14(10-25-18)20(22,23)24/h1-3,5,7-10,12,29H,4,6,11H2
InChIKeySRBAIHTYBURIQG-UHFFFAOYSA-N
XLogP4.80
TPSA75.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.82
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[5-chloro-6-[1-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-1,2-oxazol-5-yl]methanol?
The IUPAC name of [3-[5-chloro-6-[1-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-1,2-oxazol-5-yl]methanol (CID 71014546) is [3-[5-chloro-6-[1-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-1,2-oxazol-5-yl]methanol.
What is the SMILES notation for [3-[5-chloro-6-[1-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-1,2-oxazol-5-yl]methanol?
The canonical SMILES for [3-[5-chloro-6-[1-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-1,2-oxazol-5-yl]methanol is OCc1cc(-c2cnc(C3C=CN(c4ccc(C(F)(F)F)cn4)CC3)c(Cl)c2)no1.
What is the InChIKey of [3-[5-chloro-6-[1-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-1,2-oxazol-5-yl]methanol?
The InChIKey is SRBAIHTYBURIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N4O2/c21-16-7-13(17-8-15(11-29)30-27-17)9-26-19(16)12-3-5-28(6-4-12)18-2-1-14(10-25-18)20(22,23)24/h1-3,5,7-10,12,29H,4,6,11H2.
What are the key properties of [3-[5-chloro-6-[1-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-1,2-oxazol-5-yl]methanol?
[3-[5-chloro-6-[1-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-1,2-oxazol-5-yl]methanol has a molecular weight of 436.82 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-chloro-6-[1-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-1,2-oxazol-5-yl]methanol is sourced from PubChem (CID 71014546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).