ethyl N-[2-[[3-[4-(trifluoromethyl)cyclohexyl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrazine-6-carbonyl]amino]thiolane-3-carbonyl]carbamate

C22H34F3N5O4S — CID 140731599

IUPACethyl N-[2-[[3-[4-(trifluoromethyl)cyclohexyl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrazine-6-carbonyl]amino]thiolane-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)C1CCSC1NC(=O)C1CN2C(CN1)NCC2C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C22H34F3N5O4S/c1-2-34-21(33)29-18(31)14-7-8-35-20(14)28-19(32)15-11-30-16(9-27-17(30)10-26-15)12-3-5-13(6-4-12)22(23,24)25/h12-17,20,26-27H,2-11H2,1H3,(H,28,32)(H,29,31,33)
InChIKeyLHOLEHQJRJIXTL-UHFFFAOYSA-N
MW521.61 g/mol
LogP1.39
Rot. Bonds5

About ethyl N-[2-[[3-[4-(trifluoromethyl)cyclohexyl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrazine-6-carbonyl]amino]thiolane-3-carbonyl]carbamate

ethyl N-[2-[[3-[4-(trifluoromethyl)cyclohexyl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrazine-6-carbonyl]amino]thiolane-3-carbonyl]carbamate (PubChem CID 140731599) has the molecular formula C22H34F3N5O4S and a molecular weight of 521.61 g/mol. Its IUPAC name is ethyl N-[2-[[3-[4-(trifluoromethyl)cyclohexyl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrazine-6-carbonyl]amino]thiolane-3-carbonyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[[3-[4-(trifluoromethyl)cyclohexyl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrazine-6-carbonyl]amino]thiolane-3-carbonyl]carbamate
PubChem CID140731599
Molecular FormulaC22H34F3N5O4S
Molecular Weight521.61 g/mol
Exact Mass521.23
IUPAC Nameethyl N-[2-[[3-[4-(trifluoromethyl)cyclohexyl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrazine-6-carbonyl]amino]thiolane-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)C1CCSC1NC(=O)C1CN2C(CN1)NCC2C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C22H34F3N5O4S/c1-2-34-21(33)29-18(31)14-7-8-35-20(14)28-19(32)15-11-30-16(9-27-17(30)10-26-15)12-3-5-13(6-4-12)22(23,24)25/h12-17,20,26-27H,2-11H2,1H3,(H,28,32)(H,29,31,33)
InChIKeyLHOLEHQJRJIXTL-UHFFFAOYSA-N
XLogP1.39
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.61
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze ethyl N-[2-[[3-[4-(trifluoromethyl)cyclohexyl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrazine-6-carbonyl]amino]thiolane-3-carbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[[3-[4-(trifluoromethyl)cyclohexyl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrazine-6-carbonyl]amino]thiolane-3-carbonyl]carbamate?
The IUPAC name of ethyl N-[2-[[3-[4-(trifluoromethyl)cyclohexyl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrazine-6-carbonyl]amino]thiolane-3-carbonyl]carbamate (CID 140731599) is ethyl N-[2-[[3-[4-(trifluoromethyl)cyclohexyl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrazine-6-carbonyl]amino]thiolane-3-carbonyl]carbamate.
What is the SMILES notation for ethyl N-[2-[[3-[4-(trifluoromethyl)cyclohexyl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrazine-6-carbonyl]amino]thiolane-3-carbonyl]carbamate?
The canonical SMILES for ethyl N-[2-[[3-[4-(trifluoromethyl)cyclohexyl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrazine-6-carbonyl]amino]thiolane-3-carbonyl]carbamate is CCOC(=O)NC(=O)C1CCSC1NC(=O)C1CN2C(CN1)NCC2C1CCC(C(F)(F)F)CC1.
What is the InChIKey of ethyl N-[2-[[3-[4-(trifluoromethyl)cyclohexyl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrazine-6-carbonyl]amino]thiolane-3-carbonyl]carbamate?
The InChIKey is LHOLEHQJRJIXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34F3N5O4S/c1-2-34-21(33)29-18(31)14-7-8-35-20(14)28-19(32)15-11-30-16(9-27-17(30)10-26-15)12-3-5-13(6-4-12)22(23,24)25/h12-17,20,26-27H,2-11H2,1H3,(H,28,32)(H,29,31,33).
What are the key properties of ethyl N-[2-[[3-[4-(trifluoromethyl)cyclohexyl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrazine-6-carbonyl]amino]thiolane-3-carbonyl]carbamate?
ethyl N-[2-[[3-[4-(trifluoromethyl)cyclohexyl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrazine-6-carbonyl]amino]thiolane-3-carbonyl]carbamate has a molecular weight of 521.61 g/mol, XLogP of 1.39, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[[3-[4-(trifluoromethyl)cyclohexyl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrazine-6-carbonyl]amino]thiolane-3-carbonyl]carbamate is sourced from PubChem (CID 140731599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).