[1-(4-fluorophenyl)-2-hydroxy-2,2-dipyridin-3-ylethyl] N-(azetidin-3-yl)-N-phenylcarbamate

C28H25FN4O3 — CID 151435095

IUPAC[1-(4-fluorophenyl)-2-hydroxy-2,2-dipyridin-3-ylethyl] N-(azetidin-3-yl)-N-phenylcarbamate
SMILESO=C(OC(c1ccc(F)cc1)C(O)(c1cccnc1)c1cccnc1)N(c1ccccc1)C1CNC1
InChIInChI=1S/C28H25FN4O3/c29-23-12-10-20(11-13-23)26(28(35,21-6-4-14-30-16-21)22-7-5-15-31-17-22)36-27(34)33(25-18-32-19-25)24-8-2-1-3-9-24/h1-17,25-26,32,35H,18-19H2
InChIKeyPDIBTCZDYYZQFI-UHFFFAOYSA-N
MW484.53 g/mol
LogP4.21
Rot. Bonds7

About [1-(4-fluorophenyl)-2-hydroxy-2,2-dipyridin-3-ylethyl] N-(azetidin-3-yl)-N-phenylcarbamate

[1-(4-fluorophenyl)-2-hydroxy-2,2-dipyridin-3-ylethyl] N-(azetidin-3-yl)-N-phenylcarbamate (PubChem CID 151435095) has the molecular formula C28H25FN4O3 and a molecular weight of 484.53 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-2-hydroxy-2,2-dipyridin-3-ylethyl] N-(azetidin-3-yl)-N-phenylcarbamate.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-2-hydroxy-2,2-dipyridin-3-ylethyl] N-(azetidin-3-yl)-N-phenylcarbamate
PubChem CID151435095
Molecular FormulaC28H25FN4O3
Molecular Weight484.53 g/mol
Exact Mass484.19
IUPAC Name[1-(4-fluorophenyl)-2-hydroxy-2,2-dipyridin-3-ylethyl] N-(azetidin-3-yl)-N-phenylcarbamate
SMILESO=C(OC(c1ccc(F)cc1)C(O)(c1cccnc1)c1cccnc1)N(c1ccccc1)C1CNC1
InChIInChI=1S/C28H25FN4O3/c29-23-12-10-20(11-13-23)26(28(35,21-6-4-14-30-16-21)22-7-5-15-31-17-22)36-27(34)33(25-18-32-19-25)24-8-2-1-3-9-24/h1-17,25-26,32,35H,18-19H2
InChIKeyPDIBTCZDYYZQFI-UHFFFAOYSA-N
XLogP4.21
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

azetidin-3-yl N-[1-(4-fluorophenyl)-2-hydroxy-2,2-dipyridin-3-ylethyl]-N-phenylcarbamate
CID 67011044
tert-butyl-[(1R)-1-(4-fluorophenyl)-2-hydroxy-2,2-dipyridin-3-ylethyl]carbamic acid
CID 66962702
2-(cyclobutylamino)-2-(4-fluorophenyl)-1,1-dipyridin-3-ylethanol
CID 66962287
2-(4-fluorophenyl)-2-(3-methylsulfanylazetidin-1-yl)-1,1-dipyridin-3-ylethanol
CID 66962922
N-[(1R)-1-(4-fluorophenyl)-2-hydroxy-2,2-dipyridin-3-ylethyl]-4-phenylbutanamide
CID 57425638
2,2,2-trifluoro-N-[(1R)-2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl]acetamide
CID 87216450
3-[1-(4-fluorophenyl)-2-hydroxy-2,2-dipyridin-3-ylethyl]-1,3-oxazolidin-2-one
CID 11696556
1-[1-(4-fluorophenyl)-2-hydroxy-2,2-dipyridin-3-ylethyl]pyrimidin-2-one
CID 67959177
2-(4-fluorophenyl)-2-(3-pyridin-3-ylpyrrolidin-1-yl)acetic acid
CID 136550171
N-ethyl-3-[1-(4-fluorophenyl)-2-hydroxy-2,2-dipyridin-3-ylethyl]-2-oxoimidazolidine-1-carboxamide
CID 66961873
N-[(1R)-1-(4-fluorophenyl)-2-hydroxy-2,2-dipyridin-3-ylethyl]pyrazolo[1,5-a]pyridine-2-carboxamide
CID 11546957
5-bromo-1-[1-(4-fluorophenyl)-2-hydroxy-2,2-dipyridin-3-ylethyl]pyridin-2-one
CID 66961791

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-2-hydroxy-2,2-dipyridin-3-ylethyl] N-(azetidin-3-yl)-N-phenylcarbamate?
The IUPAC name of [1-(4-fluorophenyl)-2-hydroxy-2,2-dipyridin-3-ylethyl] N-(azetidin-3-yl)-N-phenylcarbamate (CID 151435095) is [1-(4-fluorophenyl)-2-hydroxy-2,2-dipyridin-3-ylethyl] N-(azetidin-3-yl)-N-phenylcarbamate.
What is the SMILES notation for [1-(4-fluorophenyl)-2-hydroxy-2,2-dipyridin-3-ylethyl] N-(azetidin-3-yl)-N-phenylcarbamate?
The canonical SMILES for [1-(4-fluorophenyl)-2-hydroxy-2,2-dipyridin-3-ylethyl] N-(azetidin-3-yl)-N-phenylcarbamate is O=C(OC(c1ccc(F)cc1)C(O)(c1cccnc1)c1cccnc1)N(c1ccccc1)C1CNC1.
What is the InChIKey of [1-(4-fluorophenyl)-2-hydroxy-2,2-dipyridin-3-ylethyl] N-(azetidin-3-yl)-N-phenylcarbamate?
The InChIKey is PDIBTCZDYYZQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O3/c29-23-12-10-20(11-13-23)26(28(35,21-6-4-14-30-16-21)22-7-5-15-31-17-22)36-27(34)33(25-18-32-19-25)24-8-2-1-3-9-24/h1-17,25-26,32,35H,18-19H2.
What are the key properties of [1-(4-fluorophenyl)-2-hydroxy-2,2-dipyridin-3-ylethyl] N-(azetidin-3-yl)-N-phenylcarbamate?
[1-(4-fluorophenyl)-2-hydroxy-2,2-dipyridin-3-ylethyl] N-(azetidin-3-yl)-N-phenylcarbamate has a molecular weight of 484.53 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-2-hydroxy-2,2-dipyridin-3-ylethyl] N-(azetidin-3-yl)-N-phenylcarbamate is sourced from PubChem (CID 151435095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).