(3R)-3-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]-1-(cyclohexen-1-yl)pentan-1-one;molecular hydrogen

C23H25ClFNO2 — CID 158043497

IUPAC(3R)-3-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]-1-(cyclohexen-1-yl)pentan-1-one;molecular hydrogen
SMILESCC[C@H](CC(=O)C1=CCCCC1)c1ccc(Cl)c(C(=O)c2cccnc2)c1F.[H][H]
InChIInChI=1S/C23H23ClFNO2.H2/c1-2-15(13-20(27)16-7-4-3-5-8-16)18-10-11-19(24)21(22(18)25)23(28)17-9-6-12-26-14-17;/h6-7,9-12,14-15H,2-5,8,13H2,1H3;1H/t15-;/m1./s1
InChIKeyFIQDAGHRYVQLJA-XFULWGLBSA-N
MW401.91 g/mol
LogP6.30
Rot. Bonds7

About (3R)-3-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]-1-(cyclohexen-1-yl)pentan-1-one;molecular hydrogen

(3R)-3-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]-1-(cyclohexen-1-yl)pentan-1-one;molecular hydrogen (PubChem CID 158043497) has the molecular formula C23H25ClFNO2 and a molecular weight of 401.91 g/mol. Its IUPAC name is (3R)-3-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]-1-(cyclohexen-1-yl)pentan-1-one;molecular hydrogen.

Molecular Properties

Compound Name(3R)-3-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]-1-(cyclohexen-1-yl)pentan-1-one;molecular hydrogen
PubChem CID158043497
Molecular FormulaC23H25ClFNO2
Molecular Weight401.91 g/mol
Exact Mass401.16
IUPAC Name(3R)-3-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]-1-(cyclohexen-1-yl)pentan-1-one;molecular hydrogen
SMILESCC[C@H](CC(=O)C1=CCCCC1)c1ccc(Cl)c(C(=O)c2cccnc2)c1F.[H][H]
InChIInChI=1S/C23H23ClFNO2.H2/c1-2-15(13-20(27)16-7-4-3-5-8-16)18-10-11-19(24)21(22(18)25)23(28)17-9-6-12-26-14-17;/h6-7,9-12,14-15H,2-5,8,13H2,1H3;1H/t15-;/m1./s1
InChIKeyFIQDAGHRYVQLJA-XFULWGLBSA-N
XLogP6.30
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.91
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]-1-(cyclohexen-1-yl)pentan-1-one;molecular hydrogen?
The IUPAC name of (3R)-3-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]-1-(cyclohexen-1-yl)pentan-1-one;molecular hydrogen (CID 158043497) is (3R)-3-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]-1-(cyclohexen-1-yl)pentan-1-one;molecular hydrogen.
What is the SMILES notation for (3R)-3-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]-1-(cyclohexen-1-yl)pentan-1-one;molecular hydrogen?
The canonical SMILES for (3R)-3-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]-1-(cyclohexen-1-yl)pentan-1-one;molecular hydrogen is CC[C@H](CC(=O)C1=CCCCC1)c1ccc(Cl)c(C(=O)c2cccnc2)c1F.[H][H].
What is the InChIKey of (3R)-3-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]-1-(cyclohexen-1-yl)pentan-1-one;molecular hydrogen?
The InChIKey is FIQDAGHRYVQLJA-XFULWGLBSA-N. The full InChI is InChI=1S/C23H23ClFNO2.H2/c1-2-15(13-20(27)16-7-4-3-5-8-16)18-10-11-19(24)21(22(18)25)23(28)17-9-6-12-26-14-17;/h6-7,9-12,14-15H,2-5,8,13H2,1H3;1H/t15-;/m1./s1.
What are the key properties of (3R)-3-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]-1-(cyclohexen-1-yl)pentan-1-one;molecular hydrogen?
(3R)-3-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]-1-(cyclohexen-1-yl)pentan-1-one;molecular hydrogen has a molecular weight of 401.91 g/mol, XLogP of 6.30, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]-1-(cyclohexen-1-yl)pentan-1-one;molecular hydrogen is sourced from PubChem (CID 158043497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).