(4R,6S)-6-[(E)-2-[6-cyclohexyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one

C27H32FNO3 — CID 14460211

IUPAC(4R,6S)-6-[(E)-2-[6-cyclohexyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
SMILESCC(C)c1nc(C2CCCCC2)cc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C27H32FNO3/c1-17(2)27-23(13-12-22-14-21(30)15-26(31)32-22)24(18-8-10-20(28)11-9-18)16-25(29-27)19-6-4-3-5-7-19/h8-13,16-17,19,21-22,30H,3-7,14-15H2,1-2H3/b13-12+/t21-,22-/m1/s1
InChIKeyHBGOTWCUTKTDHB-ITWZMISCSA-N
MW437.56 g/mol
LogP6.14
Rot. Bonds5

About (4R,6S)-6-[(E)-2-[6-cyclohexyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one

(4R,6S)-6-[(E)-2-[6-cyclohexyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 14460211) has the molecular formula C27H32FNO3 and a molecular weight of 437.56 g/mol. Its IUPAC name is (4R,6S)-6-[(E)-2-[6-cyclohexyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6S)-6-[(E)-2-[6-cyclohexyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID14460211
Molecular FormulaC27H32FNO3
Molecular Weight437.56 g/mol
Exact Mass437.24
IUPAC Name(4R,6S)-6-[(E)-2-[6-cyclohexyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
SMILESCC(C)c1nc(C2CCCCC2)cc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C27H32FNO3/c1-17(2)27-23(13-12-22-14-21(30)15-26(31)32-22)24(18-8-10-20(28)11-9-18)16-25(29-27)19-6-4-3-5-7-19/h8-13,16-17,19,21-22,30H,3-7,14-15H2,1-2H3/b13-12+/t21-,22-/m1/s1
InChIKeyHBGOTWCUTKTDHB-ITWZMISCSA-N
XLogP6.14
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.56
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-[(E)-2-[6-cyclohexyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6S)-6-[(E)-2-[6-cyclohexyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one (CID 14460211) is (4R,6S)-6-[(E)-2-[6-cyclohexyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6S)-6-[(E)-2-[6-cyclohexyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6S)-6-[(E)-2-[6-cyclohexyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one is CC(C)c1nc(C2CCCCC2)cc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1.
What is the InChIKey of (4R,6S)-6-[(E)-2-[6-cyclohexyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is HBGOTWCUTKTDHB-ITWZMISCSA-N. The full InChI is InChI=1S/C27H32FNO3/c1-17(2)27-23(13-12-22-14-21(30)15-26(31)32-22)24(18-8-10-20(28)11-9-18)16-25(29-27)19-6-4-3-5-7-19/h8-13,16-17,19,21-22,30H,3-7,14-15H2,1-2H3/b13-12+/t21-,22-/m1/s1.
What are the key properties of (4R,6S)-6-[(E)-2-[6-cyclohexyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one?
(4R,6S)-6-[(E)-2-[6-cyclohexyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 437.56 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-6-[(E)-2-[6-cyclohexyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 14460211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).