[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

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

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Related Compounds

[4-[3-cyano-4-[4-[(2S)-2-fluorobutanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorobutanoate
CID 56633712
[4-[4-[4-[(2R)-2-fluoropropanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluoropropanoate
CID 56612652
[4-[3-cyano-4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate
CID 18960278
[4-[3-chloro-4-[4-(2-fluoropentanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoropentanoate
CID 18960221
[4-[3-fluoro-4-[4-[(2S)-2-fluorononanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorononanoate
CID 56622801
[4-[3-chloro-4-[4-[(2S)-2-fluorodecanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorodecanoate
CID 56618228
[4-[4-[(2R)-2-fluoropropanoyl]oxycyclohexyl]cyclohexyl] (2R)-2-fluoropropanoate
CID 56608480
[4-[4-(4-cyano-3-fluorophenyl)cyclohexyl]cyclohexyl] but-2-enoate
CID 54313205
[4-[4-(3-cyano-4-decoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56609277
[4-[4-[4-[(2R)-2-fluorohexanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluorohexanoate
CID 56638055
[4-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]phenyl] 3-cyano-4-dodecoxybenzoate
CID 54235132
2-cyclopropyl-4-propan-2-yloxybenzonitrile
CID 176886654

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).