tert-butyl (3R)-4-(cyclohexylcarbamoyl)-3-[2-[2-(trifluoromethyl)-1H-imidazol-5-yl]ethylcarbamoyl]piperazine-1-carboxylate

C23H35F3N6O4 — CID 59884682

IUPACtert-butyl (3R)-4-(cyclohexylcarbamoyl)-3-[2-[2-(trifluoromethyl)-1H-imidazol-5-yl]ethylcarbamoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)NC2CCCCC2)[C@@H](C(=O)NCCc2cnc(C(F)(F)F)[nH]2)C1
InChIInChI=1S/C23H35F3N6O4/c1-22(2,3)36-21(35)31-11-12-32(20(34)30-15-7-5-4-6-8-15)17(14-31)18(33)27-10-9-16-13-28-19(29-16)23(24,25)26/h13,15,17H,4-12,14H2,1-3H3,(H,27,33)(H,28,29)(H,30,34)/t17-/m1/s1
InChIKeyRHVOJSSOUKLBNE-QGZVFWFLSA-N
MW516.57 g/mol
LogP3.05
Rot. Bonds5

About tert-butyl (3R)-4-(cyclohexylcarbamoyl)-3-[2-[2-(trifluoromethyl)-1H-imidazol-5-yl]ethylcarbamoyl]piperazine-1-carboxylate

tert-butyl (3R)-4-(cyclohexylcarbamoyl)-3-[2-[2-(trifluoromethyl)-1H-imidazol-5-yl]ethylcarbamoyl]piperazine-1-carboxylate (PubChem CID 59884682) has the molecular formula C23H35F3N6O4 and a molecular weight of 516.57 g/mol. Its IUPAC name is tert-butyl (3R)-4-(cyclohexylcarbamoyl)-3-[2-[2-(trifluoromethyl)-1H-imidazol-5-yl]ethylcarbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-(cyclohexylcarbamoyl)-3-[2-[2-(trifluoromethyl)-1H-imidazol-5-yl]ethylcarbamoyl]piperazine-1-carboxylate
PubChem CID59884682
Molecular FormulaC23H35F3N6O4
Molecular Weight516.57 g/mol
Exact Mass516.27
IUPAC Nametert-butyl (3R)-4-(cyclohexylcarbamoyl)-3-[2-[2-(trifluoromethyl)-1H-imidazol-5-yl]ethylcarbamoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)NC2CCCCC2)[C@@H](C(=O)NCCc2cnc(C(F)(F)F)[nH]2)C1
InChIInChI=1S/C23H35F3N6O4/c1-22(2,3)36-21(35)31-11-12-32(20(34)30-15-7-5-4-6-8-15)17(14-31)18(33)27-10-9-16-13-28-19(29-16)23(24,25)26/h13,15,17H,4-12,14H2,1-3H3,(H,27,33)(H,28,29)(H,30,34)/t17-/m1/s1
InChIKeyRHVOJSSOUKLBNE-QGZVFWFLSA-N
XLogP3.05
TPSA119.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.57
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-(cyclohexylcarbamoyl)-3-[2-[2-(trifluoromethyl)-1H-imidazol-5-yl]ethylcarbamoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-(cyclohexylcarbamoyl)-3-[2-[2-(trifluoromethyl)-1H-imidazol-5-yl]ethylcarbamoyl]piperazine-1-carboxylate (CID 59884682) is tert-butyl (3R)-4-(cyclohexylcarbamoyl)-3-[2-[2-(trifluoromethyl)-1H-imidazol-5-yl]ethylcarbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-(cyclohexylcarbamoyl)-3-[2-[2-(trifluoromethyl)-1H-imidazol-5-yl]ethylcarbamoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-(cyclohexylcarbamoyl)-3-[2-[2-(trifluoromethyl)-1H-imidazol-5-yl]ethylcarbamoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)NC2CCCCC2)[C@@H](C(=O)NCCc2cnc(C(F)(F)F)[nH]2)C1.
What is the InChIKey of tert-butyl (3R)-4-(cyclohexylcarbamoyl)-3-[2-[2-(trifluoromethyl)-1H-imidazol-5-yl]ethylcarbamoyl]piperazine-1-carboxylate?
The InChIKey is RHVOJSSOUKLBNE-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H35F3N6O4/c1-22(2,3)36-21(35)31-11-12-32(20(34)30-15-7-5-4-6-8-15)17(14-31)18(33)27-10-9-16-13-28-19(29-16)23(24,25)26/h13,15,17H,4-12,14H2,1-3H3,(H,27,33)(H,28,29)(H,30,34)/t17-/m1/s1.
What are the key properties of tert-butyl (3R)-4-(cyclohexylcarbamoyl)-3-[2-[2-(trifluoromethyl)-1H-imidazol-5-yl]ethylcarbamoyl]piperazine-1-carboxylate?
tert-butyl (3R)-4-(cyclohexylcarbamoyl)-3-[2-[2-(trifluoromethyl)-1H-imidazol-5-yl]ethylcarbamoyl]piperazine-1-carboxylate has a molecular weight of 516.57 g/mol, XLogP of 3.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-(cyclohexylcarbamoyl)-3-[2-[2-(trifluoromethyl)-1H-imidazol-5-yl]ethylcarbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 59884682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).