4-[[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-propan-2-ylbenzoic acid

C26H22F4N2O5 — CID 90040625

IUPAC4-[[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-propan-2-ylbenzoic acid
SMILESCC(C)c1cc(C(=O)NC2(c3ccc(OC(F)(F)F)c(F)c3)CCOc3cccnc32)ccc1C(=O)O
InChIInChI=1S/C26H22F4N2O5/c1-14(2)18-12-15(5-7-17(18)24(34)35)23(33)32-25(9-11-36-21-4-3-10-31-22(21)25)16-6-8-20(19(27)13-16)37-26(28,29)30/h3-8,10,12-14H,9,11H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyAPTURYORSVISQS-UHFFFAOYSA-N
MW518.46 g/mol
LogP5.40
Rot. Bonds6

About 4-[[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-propan-2-ylbenzoic acid

4-[[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-propan-2-ylbenzoic acid (PubChem CID 90040625) has the molecular formula C26H22F4N2O5 and a molecular weight of 518.46 g/mol. Its IUPAC name is 4-[[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name4-[[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-propan-2-ylbenzoic acid
PubChem CID90040625
Molecular FormulaC26H22F4N2O5
Molecular Weight518.46 g/mol
Exact Mass518.15
IUPAC Name4-[[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-propan-2-ylbenzoic acid
SMILESCC(C)c1cc(C(=O)NC2(c3ccc(OC(F)(F)F)c(F)c3)CCOc3cccnc32)ccc1C(=O)O
InChIInChI=1S/C26H22F4N2O5/c1-14(2)18-12-15(5-7-17(18)24(34)35)23(33)32-25(9-11-36-21-4-3-10-31-22(21)25)16-6-8-20(19(27)13-16)37-26(28,29)30/h3-8,10,12-14H,9,11H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyAPTURYORSVISQS-UHFFFAOYSA-N
XLogP5.40
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.46
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-propan-2-ylbenzoic acid?
The IUPAC name of 4-[[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-propan-2-ylbenzoic acid (CID 90040625) is 4-[[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-propan-2-ylbenzoic acid.
What is the SMILES notation for 4-[[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-propan-2-ylbenzoic acid?
The canonical SMILES for 4-[[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-propan-2-ylbenzoic acid is CC(C)c1cc(C(=O)NC2(c3ccc(OC(F)(F)F)c(F)c3)CCOc3cccnc32)ccc1C(=O)O.
What is the InChIKey of 4-[[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-propan-2-ylbenzoic acid?
The InChIKey is APTURYORSVISQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N2O5/c1-14(2)18-12-15(5-7-17(18)24(34)35)23(33)32-25(9-11-36-21-4-3-10-31-22(21)25)16-6-8-20(19(27)13-16)37-26(28,29)30/h3-8,10,12-14H,9,11H2,1-2H3,(H,32,33)(H,34,35).
What are the key properties of 4-[[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-propan-2-ylbenzoic acid?
4-[[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-propan-2-ylbenzoic acid has a molecular weight of 518.46 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-propan-2-ylbenzoic acid is sourced from PubChem (CID 90040625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).