ethyl (2S)-2-[(4S)-1,3-dicyclohexyl-2,5-dioxoimidazolidin-4-yl]-3,3,3-trifluoropropanoate

C20H29F3N2O4 — CID 11200909

IUPACethyl (2S)-2-[(4S)-1,3-dicyclohexyl-2,5-dioxoimidazolidin-4-yl]-3,3,3-trifluoropropanoate
SMILESCCOC(=O)[C@H]([C@H]1C(=O)N(C2CCCCC2)C(=O)N1C1CCCCC1)C(F)(F)F
InChIInChI=1S/C20H29F3N2O4/c1-2-29-18(27)15(20(21,22)23)16-17(26)25(14-11-7-4-8-12-14)19(28)24(16)13-9-5-3-6-10-13/h13-16H,2-12H2,1H3/t15-,16-/m0/s1
InChIKeyANXRGWYFRHMVOX-HOTGVXAUSA-N
MW418.46 g/mol
LogP4.03
Rot. Bonds5

About ethyl (2S)-2-[(4S)-1,3-dicyclohexyl-2,5-dioxoimidazolidin-4-yl]-3,3,3-trifluoropropanoate

ethyl (2S)-2-[(4S)-1,3-dicyclohexyl-2,5-dioxoimidazolidin-4-yl]-3,3,3-trifluoropropanoate (PubChem CID 11200909) has the molecular formula C20H29F3N2O4 and a molecular weight of 418.46 g/mol. Its IUPAC name is ethyl (2S)-2-[(4S)-1,3-dicyclohexyl-2,5-dioxoimidazolidin-4-yl]-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(4S)-1,3-dicyclohexyl-2,5-dioxoimidazolidin-4-yl]-3,3,3-trifluoropropanoate
PubChem CID11200909
Molecular FormulaC20H29F3N2O4
Molecular Weight418.46 g/mol
Exact Mass418.21
IUPAC Nameethyl (2S)-2-[(4S)-1,3-dicyclohexyl-2,5-dioxoimidazolidin-4-yl]-3,3,3-trifluoropropanoate
SMILESCCOC(=O)[C@H]([C@H]1C(=O)N(C2CCCCC2)C(=O)N1C1CCCCC1)C(F)(F)F
InChIInChI=1S/C20H29F3N2O4/c1-2-29-18(27)15(20(21,22)23)16-17(26)25(14-11-7-4-8-12-14)19(28)24(16)13-9-5-3-6-10-13/h13-16H,2-12H2,1H3/t15-,16-/m0/s1
InChIKeyANXRGWYFRHMVOX-HOTGVXAUSA-N
XLogP4.03
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(4S)-1,3-dicyclohexyl-2,5-dioxoimidazolidin-4-yl]-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl (2S)-2-[(4S)-1,3-dicyclohexyl-2,5-dioxoimidazolidin-4-yl]-3,3,3-trifluoropropanoate (CID 11200909) is ethyl (2S)-2-[(4S)-1,3-dicyclohexyl-2,5-dioxoimidazolidin-4-yl]-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl (2S)-2-[(4S)-1,3-dicyclohexyl-2,5-dioxoimidazolidin-4-yl]-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl (2S)-2-[(4S)-1,3-dicyclohexyl-2,5-dioxoimidazolidin-4-yl]-3,3,3-trifluoropropanoate is CCOC(=O)[C@H]([C@H]1C(=O)N(C2CCCCC2)C(=O)N1C1CCCCC1)C(F)(F)F.
What is the InChIKey of ethyl (2S)-2-[(4S)-1,3-dicyclohexyl-2,5-dioxoimidazolidin-4-yl]-3,3,3-trifluoropropanoate?
The InChIKey is ANXRGWYFRHMVOX-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H29F3N2O4/c1-2-29-18(27)15(20(21,22)23)16-17(26)25(14-11-7-4-8-12-14)19(28)24(16)13-9-5-3-6-10-13/h13-16H,2-12H2,1H3/t15-,16-/m0/s1.
What are the key properties of ethyl (2S)-2-[(4S)-1,3-dicyclohexyl-2,5-dioxoimidazolidin-4-yl]-3,3,3-trifluoropropanoate?
ethyl (2S)-2-[(4S)-1,3-dicyclohexyl-2,5-dioxoimidazolidin-4-yl]-3,3,3-trifluoropropanoate has a molecular weight of 418.46 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(4S)-1,3-dicyclohexyl-2,5-dioxoimidazolidin-4-yl]-3,3,3-trifluoropropanoate is sourced from PubChem (CID 11200909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).