(5S,6S)-5-[6-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-3-pyridinyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol

C27H29FN2O2 — CID 129096609

IUPAC(5S,6S)-5-[6-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-3-pyridinyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESOc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CC(CF)C2)nc1
InChIInChI=1S/C27H29FN2O2/c28-15-19-17-30(18-19)12-13-32-26-11-7-22(16-29-26)27-24(20-4-2-1-3-5-20)9-6-21-14-23(31)8-10-25(21)27/h1-5,7-8,10-11,14,16,19,24,27,31H,6,9,12-13,15,17-18H2/t24-,27+/m1/s1
InChIKeyLWVJGDVSYXHPER-SQHAQQRYSA-N
MW432.54 g/mol
LogP4.93
Rot. Bonds7

About (5S,6S)-5-[6-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-3-pyridinyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol

(5S,6S)-5-[6-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-3-pyridinyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 129096609) has the molecular formula C27H29FN2O2 and a molecular weight of 432.54 g/mol. Its IUPAC name is (5S,6S)-5-[6-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-3-pyridinyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name(5S,6S)-5-[6-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-3-pyridinyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
PubChem CID129096609
Molecular FormulaC27H29FN2O2
Molecular Weight432.54 g/mol
Exact Mass432.22
IUPAC Name(5S,6S)-5-[6-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-3-pyridinyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESOc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CC(CF)C2)nc1
InChIInChI=1S/C27H29FN2O2/c28-15-19-17-30(18-19)12-13-32-26-11-7-22(16-29-26)27-24(20-4-2-1-3-5-20)9-6-21-14-23(31)8-10-25(21)27/h1-5,7-8,10-11,14,16,19,24,27,31H,6,9,12-13,15,17-18H2/t24-,27+/m1/s1
InChIKeyLWVJGDVSYXHPER-SQHAQQRYSA-N
XLogP4.93
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-5-[6-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-3-pyridinyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol?
The IUPAC name of (5S,6S)-5-[6-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-3-pyridinyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol (CID 129096609) is (5S,6S)-5-[6-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-3-pyridinyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol.
What is the SMILES notation for (5S,6S)-5-[6-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-3-pyridinyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol?
The canonical SMILES for (5S,6S)-5-[6-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-3-pyridinyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol is Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CC(CF)C2)nc1.
What is the InChIKey of (5S,6S)-5-[6-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-3-pyridinyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol?
The InChIKey is LWVJGDVSYXHPER-SQHAQQRYSA-N. The full InChI is InChI=1S/C27H29FN2O2/c28-15-19-17-30(18-19)12-13-32-26-11-7-22(16-29-26)27-24(20-4-2-1-3-5-20)9-6-21-14-23(31)8-10-25(21)27/h1-5,7-8,10-11,14,16,19,24,27,31H,6,9,12-13,15,17-18H2/t24-,27+/m1/s1.
What are the key properties of (5S,6S)-5-[6-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-3-pyridinyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol?
(5S,6S)-5-[6-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-3-pyridinyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 432.54 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-5-[6-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-3-pyridinyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 129096609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).