(2S,3R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-2-[3-(4-ethenyl-3-fluorocyclohexen-1-yl)-3-hydroxyprop-1-en-2-yl]-3-methylpentan-1-one

C28H43ClFNO2 — CID 143524545

IUPAC(2S,3R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-2-[3-(4-ethenyl-3-fluorocyclohexen-1-yl)-3-hydroxyprop-1-en-2-yl]-3-methylpentan-1-one
SMILESC=CC1CCC(C(O)C(=C)[C@@H](C(=O)N2CCC(C3CCC(Cl)CC3)CC2)[C@H](C)CC)=CC1F
InChIInChI=1S/C28H43ClFNO2/c1-5-18(3)26(19(4)27(32)23-8-7-20(6-2)25(30)17-23)28(33)31-15-13-22(14-16-31)21-9-11-24(29)12-10-21/h6,17-18,20-22,24-27,32H,2,4-5,7-16H2,1,3H3/t18-,20?,21?,24?,25?,26+,27?/m1/s1
InChIKeyXYMVVZVCQJMWMD-NBDLCMAWSA-N
MW480.11 g/mol
LogP6.46
Rot. Bonds8

About (2S,3R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-2-[3-(4-ethenyl-3-fluorocyclohexen-1-yl)-3-hydroxyprop-1-en-2-yl]-3-methylpentan-1-one

(2S,3R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-2-[3-(4-ethenyl-3-fluorocyclohexen-1-yl)-3-hydroxyprop-1-en-2-yl]-3-methylpentan-1-one (PubChem CID 143524545) has the molecular formula C28H43ClFNO2 and a molecular weight of 480.11 g/mol. Its IUPAC name is (2S,3R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-2-[3-(4-ethenyl-3-fluorocyclohexen-1-yl)-3-hydroxyprop-1-en-2-yl]-3-methylpentan-1-one.

Molecular Properties

Compound Name(2S,3R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-2-[3-(4-ethenyl-3-fluorocyclohexen-1-yl)-3-hydroxyprop-1-en-2-yl]-3-methylpentan-1-one
PubChem CID143524545
Molecular FormulaC28H43ClFNO2
Molecular Weight480.11 g/mol
Exact Mass479.30
IUPAC Name(2S,3R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-2-[3-(4-ethenyl-3-fluorocyclohexen-1-yl)-3-hydroxyprop-1-en-2-yl]-3-methylpentan-1-one
SMILESC=CC1CCC(C(O)C(=C)[C@@H](C(=O)N2CCC(C3CCC(Cl)CC3)CC2)[C@H](C)CC)=CC1F
InChIInChI=1S/C28H43ClFNO2/c1-5-18(3)26(19(4)27(32)23-8-7-20(6-2)25(30)17-23)28(33)31-15-13-22(14-16-31)21-9-11-24(29)12-10-21/h6,17-18,20-22,24-27,32H,2,4-5,7-16H2,1,3H3/t18-,20?,21?,24?,25?,26+,27?/m1/s1
InChIKeyXYMVVZVCQJMWMD-NBDLCMAWSA-N
XLogP6.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.11
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-6-(2-cyclohex-2-en-1-ylcyclohexen-1-yl)-1-[4-(4-fluorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-6-hydroxy-2-propan-2-ylhexan-1-one
CID 143525057

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-2-[3-(4-ethenyl-3-fluorocyclohexen-1-yl)-3-hydroxyprop-1-en-2-yl]-3-methylpentan-1-one?
The IUPAC name of (2S,3R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-2-[3-(4-ethenyl-3-fluorocyclohexen-1-yl)-3-hydroxyprop-1-en-2-yl]-3-methylpentan-1-one (CID 143524545) is (2S,3R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-2-[3-(4-ethenyl-3-fluorocyclohexen-1-yl)-3-hydroxyprop-1-en-2-yl]-3-methylpentan-1-one.
What is the SMILES notation for (2S,3R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-2-[3-(4-ethenyl-3-fluorocyclohexen-1-yl)-3-hydroxyprop-1-en-2-yl]-3-methylpentan-1-one?
The canonical SMILES for (2S,3R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-2-[3-(4-ethenyl-3-fluorocyclohexen-1-yl)-3-hydroxyprop-1-en-2-yl]-3-methylpentan-1-one is C=CC1CCC(C(O)C(=C)[C@@H](C(=O)N2CCC(C3CCC(Cl)CC3)CC2)[C@H](C)CC)=CC1F.
What is the InChIKey of (2S,3R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-2-[3-(4-ethenyl-3-fluorocyclohexen-1-yl)-3-hydroxyprop-1-en-2-yl]-3-methylpentan-1-one?
The InChIKey is XYMVVZVCQJMWMD-NBDLCMAWSA-N. The full InChI is InChI=1S/C28H43ClFNO2/c1-5-18(3)26(19(4)27(32)23-8-7-20(6-2)25(30)17-23)28(33)31-15-13-22(14-16-31)21-9-11-24(29)12-10-21/h6,17-18,20-22,24-27,32H,2,4-5,7-16H2,1,3H3/t18-,20?,21?,24?,25?,26+,27?/m1/s1.
What are the key properties of (2S,3R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-2-[3-(4-ethenyl-3-fluorocyclohexen-1-yl)-3-hydroxyprop-1-en-2-yl]-3-methylpentan-1-one?
(2S,3R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-2-[3-(4-ethenyl-3-fluorocyclohexen-1-yl)-3-hydroxyprop-1-en-2-yl]-3-methylpentan-1-one has a molecular weight of 480.11 g/mol, XLogP of 6.46, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-2-[3-(4-ethenyl-3-fluorocyclohexen-1-yl)-3-hydroxyprop-1-en-2-yl]-3-methylpentan-1-one is sourced from PubChem (CID 143524545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).