[(2R)-2-[[1-cyclopropyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carbonyl]amino]-2-(4-ethylsulfonylphenyl)ethyl] carbamate

C30H35F3N4O5S — CID 126556088

IUPAC[(2R)-2-[[1-cyclopropyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carbonyl]amino]-2-(4-ethylsulfonylphenyl)ethyl] carbamate
SMILESCCS(=O)(=O)c1ccc([C@H](COC(N)=O)NC(=O)c2ccc3c(c2)nc(CC2CCC(C(F)(F)F)CC2)n3C2CC2)cc1
InChIInChI=1S/C30H35F3N4O5S/c1-2-43(40,41)23-12-5-19(6-13-23)25(17-42-29(34)39)36-28(38)20-7-14-26-24(16-20)35-27(37(26)22-10-11-22)15-18-3-8-21(9-4-18)30(31,32)33/h5-7,12-14,16,18,21-22,25H,2-4,8-11,15,17H2,1H3,(H2,34,39)(H,36,38)/t18?,21?,25-/m0/s1
InChIKeyQELDOEPETXSBRR-JUWHTYBZSA-N
MW620.69 g/mol
LogP5.64
Rot. Bonds10

About [(2R)-2-[[1-cyclopropyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carbonyl]amino]-2-(4-ethylsulfonylphenyl)ethyl] carbamate

[(2R)-2-[[1-cyclopropyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carbonyl]amino]-2-(4-ethylsulfonylphenyl)ethyl] carbamate (PubChem CID 126556088) has the molecular formula C30H35F3N4O5S and a molecular weight of 620.69 g/mol. Its IUPAC name is [(2R)-2-[[1-cyclopropyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carbonyl]amino]-2-(4-ethylsulfonylphenyl)ethyl] carbamate.

Molecular Properties

Compound Name[(2R)-2-[[1-cyclopropyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carbonyl]amino]-2-(4-ethylsulfonylphenyl)ethyl] carbamate
PubChem CID126556088
Molecular FormulaC30H35F3N4O5S
Molecular Weight620.69 g/mol
Exact Mass620.23
IUPAC Name[(2R)-2-[[1-cyclopropyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carbonyl]amino]-2-(4-ethylsulfonylphenyl)ethyl] carbamate
SMILESCCS(=O)(=O)c1ccc([C@H](COC(N)=O)NC(=O)c2ccc3c(c2)nc(CC2CCC(C(F)(F)F)CC2)n3C2CC2)cc1
InChIInChI=1S/C30H35F3N4O5S/c1-2-43(40,41)23-12-5-19(6-13-23)25(17-42-29(34)39)36-28(38)20-7-14-26-24(16-20)35-27(37(26)22-10-11-22)15-18-3-8-21(9-4-18)30(31,32)33/h5-7,12-14,16,18,21-22,25H,2-4,8-11,15,17H2,1H3,(H2,34,39)(H,36,38)/t18?,21?,25-/m0/s1
InChIKeyQELDOEPETXSBRR-JUWHTYBZSA-N
XLogP5.64
TPSA133.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.69
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[1-cyclopropyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carbonyl]amino]-2-(4-ethylsulfonylphenyl)ethyl] carbamate?
The IUPAC name of [(2R)-2-[[1-cyclopropyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carbonyl]amino]-2-(4-ethylsulfonylphenyl)ethyl] carbamate (CID 126556088) is [(2R)-2-[[1-cyclopropyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carbonyl]amino]-2-(4-ethylsulfonylphenyl)ethyl] carbamate.
What is the SMILES notation for [(2R)-2-[[1-cyclopropyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carbonyl]amino]-2-(4-ethylsulfonylphenyl)ethyl] carbamate?
The canonical SMILES for [(2R)-2-[[1-cyclopropyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carbonyl]amino]-2-(4-ethylsulfonylphenyl)ethyl] carbamate is CCS(=O)(=O)c1ccc([C@H](COC(N)=O)NC(=O)c2ccc3c(c2)nc(CC2CCC(C(F)(F)F)CC2)n3C2CC2)cc1.
What is the InChIKey of [(2R)-2-[[1-cyclopropyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carbonyl]amino]-2-(4-ethylsulfonylphenyl)ethyl] carbamate?
The InChIKey is QELDOEPETXSBRR-JUWHTYBZSA-N. The full InChI is InChI=1S/C30H35F3N4O5S/c1-2-43(40,41)23-12-5-19(6-13-23)25(17-42-29(34)39)36-28(38)20-7-14-26-24(16-20)35-27(37(26)22-10-11-22)15-18-3-8-21(9-4-18)30(31,32)33/h5-7,12-14,16,18,21-22,25H,2-4,8-11,15,17H2,1H3,(H2,34,39)(H,36,38)/t18?,21?,25-/m0/s1.
What are the key properties of [(2R)-2-[[1-cyclopropyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carbonyl]amino]-2-(4-ethylsulfonylphenyl)ethyl] carbamate?
[(2R)-2-[[1-cyclopropyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carbonyl]amino]-2-(4-ethylsulfonylphenyl)ethyl] carbamate has a molecular weight of 620.69 g/mol, XLogP of 5.64, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[[1-cyclopropyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carbonyl]amino]-2-(4-ethylsulfonylphenyl)ethyl] carbamate is sourced from PubChem (CID 126556088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).