1-[4-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2-piperidin-1-ylethanone

C28H35FN2O4 — CID 175548154

IUPAC1-[4-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2-piperidin-1-ylethanone
SMILESO=C(CN1CCCCC1)C1COc2cc(O)ccc2C1c1ccc(OCCN2CC(CF)C2)cc1
InChIInChI=1S/C28H35FN2O4/c29-15-20-16-31(17-20)12-13-34-23-7-4-21(5-8-23)28-24-9-6-22(32)14-27(24)35-19-25(28)26(33)18-30-10-2-1-3-11-30/h4-9,14,20,25,28,32H,1-3,10-13,15-19H2
InChIKeyHPNRZEXRYHJNOD-UHFFFAOYSA-N
MW482.60 g/mol
LogP3.87
Rot. Bonds9

About 1-[4-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2-piperidin-1-ylethanone

1-[4-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2-piperidin-1-ylethanone (PubChem CID 175548154) has the molecular formula C28H35FN2O4 and a molecular weight of 482.60 g/mol. Its IUPAC name is 1-[4-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2-piperidin-1-ylethanone.

Molecular Properties

Compound Name1-[4-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2-piperidin-1-ylethanone
PubChem CID175548154
Molecular FormulaC28H35FN2O4
Molecular Weight482.60 g/mol
Exact Mass482.26
IUPAC Name1-[4-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2-piperidin-1-ylethanone
SMILESO=C(CN1CCCCC1)C1COc2cc(O)ccc2C1c1ccc(OCCN2CC(CF)C2)cc1
InChIInChI=1S/C28H35FN2O4/c29-15-20-16-31(17-20)12-13-34-23-7-4-21(5-8-23)28-24-9-6-22(32)14-27(24)35-19-25(28)26(33)18-30-10-2-1-3-11-30/h4-9,14,20,25,28,32H,1-3,10-13,15-19H2
InChIKeyHPNRZEXRYHJNOD-UHFFFAOYSA-N
XLogP3.87
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2-piperidin-1-ylethanone?
The IUPAC name of 1-[4-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2-piperidin-1-ylethanone (CID 175548154) is 1-[4-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2-piperidin-1-ylethanone.
What is the SMILES notation for 1-[4-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2-piperidin-1-ylethanone?
The canonical SMILES for 1-[4-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2-piperidin-1-ylethanone is O=C(CN1CCCCC1)C1COc2cc(O)ccc2C1c1ccc(OCCN2CC(CF)C2)cc1.
What is the InChIKey of 1-[4-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2-piperidin-1-ylethanone?
The InChIKey is HPNRZEXRYHJNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN2O4/c29-15-20-16-31(17-20)12-13-34-23-7-4-21(5-8-23)28-24-9-6-22(32)14-27(24)35-19-25(28)26(33)18-30-10-2-1-3-11-30/h4-9,14,20,25,28,32H,1-3,10-13,15-19H2.
What are the key properties of 1-[4-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2-piperidin-1-ylethanone?
1-[4-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2-piperidin-1-ylethanone has a molecular weight of 482.60 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2-piperidin-1-ylethanone is sourced from PubChem (CID 175548154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).