[4-[3-cyano-4-[4-[(2S)-2-fluoropropanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluoropropanoate

C25H31F2NO4 — CID 22846796

IUPAC[4-[3-cyano-4-[4-[(2S)-2-fluoropropanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluoropropanoate
SMILESC[C@H](F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)[C@H](C)F)CC3)c(C#N)c2)CC1
InChIInChI=1S/C25H31F2NO4/c1-15(26)24(29)31-21-8-3-17(4-9-21)19-7-12-23(20(13-19)14-28)18-5-10-22(11-6-18)32-25(30)16(2)27/h7,12-13,15-18,21-22H,3-6,8-11H2,1-2H3/t15-,16-,17?,18?,21?,22?/m0/s1
InChIKeyHYRMWPICQBQJHW-GMAGEZHLSA-N
MW447.52 g/mol
LogP5.41
Rot. Bonds6

About [4-[3-cyano-4-[4-[(2S)-2-fluoropropanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluoropropanoate

[4-[3-cyano-4-[4-[(2S)-2-fluoropropanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluoropropanoate (PubChem CID 22846796) has the molecular formula C25H31F2NO4 and a molecular weight of 447.52 g/mol. Its IUPAC name is [4-[3-cyano-4-[4-[(2S)-2-fluoropropanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluoropropanoate.

Molecular Properties

Compound Name[4-[3-cyano-4-[4-[(2S)-2-fluoropropanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluoropropanoate
PubChem CID22846796
Molecular FormulaC25H31F2NO4
Molecular Weight447.52 g/mol
Exact Mass447.22
IUPAC Name[4-[3-cyano-4-[4-[(2S)-2-fluoropropanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluoropropanoate
SMILESC[C@H](F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)[C@H](C)F)CC3)c(C#N)c2)CC1
InChIInChI=1S/C25H31F2NO4/c1-15(26)24(29)31-21-8-3-17(4-9-21)19-7-12-23(20(13-19)14-28)18-5-10-22(11-6-18)32-25(30)16(2)27/h7,12-13,15-18,21-22H,3-6,8-11H2,1-2H3/t15-,16-,17?,18?,21?,22?/m0/s1
InChIKeyHYRMWPICQBQJHW-GMAGEZHLSA-N
XLogP5.41
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.52
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[3-cyano-4-[4-[(2S)-2-fluoropropanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluoropropanoate?
The IUPAC name of [4-[3-cyano-4-[4-[(2S)-2-fluoropropanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluoropropanoate (CID 22846796) is [4-[3-cyano-4-[4-[(2S)-2-fluoropropanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluoropropanoate.
What is the SMILES notation for [4-[3-cyano-4-[4-[(2S)-2-fluoropropanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluoropropanoate?
The canonical SMILES for [4-[3-cyano-4-[4-[(2S)-2-fluoropropanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluoropropanoate is C[C@H](F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)[C@H](C)F)CC3)c(C#N)c2)CC1.
What is the InChIKey of [4-[3-cyano-4-[4-[(2S)-2-fluoropropanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluoropropanoate?
The InChIKey is HYRMWPICQBQJHW-GMAGEZHLSA-N. The full InChI is InChI=1S/C25H31F2NO4/c1-15(26)24(29)31-21-8-3-17(4-9-21)19-7-12-23(20(13-19)14-28)18-5-10-22(11-6-18)32-25(30)16(2)27/h7,12-13,15-18,21-22H,3-6,8-11H2,1-2H3/t15-,16-,17?,18?,21?,22?/m0/s1.
What are the key properties of [4-[3-cyano-4-[4-[(2S)-2-fluoropropanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluoropropanoate?
[4-[3-cyano-4-[4-[(2S)-2-fluoropropanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluoropropanoate has a molecular weight of 447.52 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-cyano-4-[4-[(2S)-2-fluoropropanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluoropropanoate is sourced from PubChem (CID 22846796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).