[4-[3-cyano-4-[4-[(2S)-2-fluorobutanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorobutanoate

C27H35F2NO4 — CID 56633712

IUPAC[4-[3-cyano-4-[4-[(2S)-2-fluorobutanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorobutanoate
SMILESCC[C@H](F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)[C@@H](F)CC)CC3)c(C#N)c2)CC1
InChIInChI=1S/C27H35F2NO4/c1-3-24(28)26(31)33-21-10-5-17(6-11-21)19-9-14-23(20(15-19)16-30)18-7-12-22(13-8-18)34-27(32)25(29)4-2/h9,14-15,17-18,21-22,24-25H,3-8,10-13H2,1-2H3/t17?,18?,21?,22?,24-,25-/m0/s1
InChIKeyHHNJWHLVYFPINS-KRUVZEILSA-N
MW475.58 g/mol
LogP6.19
Rot. Bonds8

About [4-[3-cyano-4-[4-[(2S)-2-fluorobutanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorobutanoate

[4-[3-cyano-4-[4-[(2S)-2-fluorobutanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorobutanoate (PubChem CID 56633712) has the molecular formula C27H35F2NO4 and a molecular weight of 475.58 g/mol. Its IUPAC name is [4-[3-cyano-4-[4-[(2S)-2-fluorobutanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorobutanoate.

Molecular Properties

Compound Name[4-[3-cyano-4-[4-[(2S)-2-fluorobutanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorobutanoate
PubChem CID56633712
Molecular FormulaC27H35F2NO4
Molecular Weight475.58 g/mol
Exact Mass475.25
IUPAC Name[4-[3-cyano-4-[4-[(2S)-2-fluorobutanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorobutanoate
SMILESCC[C@H](F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)[C@@H](F)CC)CC3)c(C#N)c2)CC1
InChIInChI=1S/C27H35F2NO4/c1-3-24(28)26(31)33-21-10-5-17(6-11-21)19-9-14-23(20(15-19)16-30)18-7-12-22(13-8-18)34-27(32)25(29)4-2/h9,14-15,17-18,21-22,24-25H,3-8,10-13H2,1-2H3/t17?,18?,21?,22?,24-,25-/m0/s1
InChIKeyHHNJWHLVYFPINS-KRUVZEILSA-N
XLogP6.19
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.58
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

[4-[3-cyano-4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate
CID 18960278
[4-[3-cyano-4-[4-[(2S)-2-fluoropropanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluoropropanoate
CID 22846796
[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-[4-[(2R)-2-fluorohexanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluorohexanoate
CID 56638055
[4-[4-(3-cyano-4-decoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56609277
[4-[4-[4-[(2R)-2-fluoropropanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluoropropanoate
CID 56612652
[4-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]phenyl] 3-cyano-4-dodecoxybenzoate
CID 54235132
[4-(4-dodecoxyphenyl)cyclohexyl] (2S)-2-fluorohexanoate
CID 56633428
[4-[4-(4-ethoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56609874
[4-[2-[4-[4-[(2S)-2-fluoropentanoyl]oxycyclohexyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluoropentanoate
CID 56622443

Frequently Asked Questions

What is the IUPAC name of [4-[3-cyano-4-[4-[(2S)-2-fluorobutanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorobutanoate?
The IUPAC name of [4-[3-cyano-4-[4-[(2S)-2-fluorobutanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorobutanoate (CID 56633712) is [4-[3-cyano-4-[4-[(2S)-2-fluorobutanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorobutanoate.
What is the SMILES notation for [4-[3-cyano-4-[4-[(2S)-2-fluorobutanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorobutanoate?
The canonical SMILES for [4-[3-cyano-4-[4-[(2S)-2-fluorobutanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorobutanoate is CC[C@H](F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)[C@@H](F)CC)CC3)c(C#N)c2)CC1.
What is the InChIKey of [4-[3-cyano-4-[4-[(2S)-2-fluorobutanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorobutanoate?
The InChIKey is HHNJWHLVYFPINS-KRUVZEILSA-N. The full InChI is InChI=1S/C27H35F2NO4/c1-3-24(28)26(31)33-21-10-5-17(6-11-21)19-9-14-23(20(15-19)16-30)18-7-12-22(13-8-18)34-27(32)25(29)4-2/h9,14-15,17-18,21-22,24-25H,3-8,10-13H2,1-2H3/t17?,18?,21?,22?,24-,25-/m0/s1.
What are the key properties of [4-[3-cyano-4-[4-[(2S)-2-fluorobutanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorobutanoate?
[4-[3-cyano-4-[4-[(2S)-2-fluorobutanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorobutanoate has a molecular weight of 475.58 g/mol, XLogP of 6.19, 8 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-fluorobutanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorobutanoate is sourced from PubChem (CID 56633712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).