3-methylbutyl N-ethyl-N-[2-[4-[[4-ethyl-2-propyl-5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]imidazol-1-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate

C38H44F4N4O5S — CID 162576381

IUPAC3-methylbutyl N-ethyl-N-[2-[4-[[4-ethyl-2-propyl-5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]imidazol-1-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate
SMILESCCCc1nc(CC)c(C(=O)NCc2ccccc2C(F)(F)F)n1Cc1ccc(-c2ccccc2S(=O)(=O)N(CC)C(=O)OCCC(C)C)cc1F
InChIInChI=1S/C38H44F4N4O5S/c1-6-13-34-44-32(7-2)35(36(47)43-23-27-14-9-11-16-30(27)38(40,41)42)45(34)24-28-19-18-26(22-31(28)39)29-15-10-12-17-33(29)52(49,50)46(8-3)37(48)51-21-20-25(4)5/h9-12,14-19,22,25H,6-8,13,20-21,23-24H2,1-5H3,(H,43,47)
InChIKeyHUTGIENVPTVAIS-UHFFFAOYSA-N
MW744.85 g/mol
LogP8.39
Rot. Bonds15

About 3-methylbutyl N-ethyl-N-[2-[4-[[4-ethyl-2-propyl-5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]imidazol-1-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate

3-methylbutyl N-ethyl-N-[2-[4-[[4-ethyl-2-propyl-5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]imidazol-1-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate (PubChem CID 162576381) has the molecular formula C38H44F4N4O5S and a molecular weight of 744.85 g/mol. Its IUPAC name is 3-methylbutyl N-ethyl-N-[2-[4-[[4-ethyl-2-propyl-5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]imidazol-1-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate.

Molecular Properties

Compound Name3-methylbutyl N-ethyl-N-[2-[4-[[4-ethyl-2-propyl-5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]imidazol-1-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate
PubChem CID162576381
Molecular FormulaC38H44F4N4O5S
Molecular Weight744.85 g/mol
Exact Mass744.30
IUPAC Name3-methylbutyl N-ethyl-N-[2-[4-[[4-ethyl-2-propyl-5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]imidazol-1-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate
SMILESCCCc1nc(CC)c(C(=O)NCc2ccccc2C(F)(F)F)n1Cc1ccc(-c2ccccc2S(=O)(=O)N(CC)C(=O)OCCC(C)C)cc1F
InChIInChI=1S/C38H44F4N4O5S/c1-6-13-34-44-32(7-2)35(36(47)43-23-27-14-9-11-16-30(27)38(40,41)42)45(34)24-28-19-18-26(22-31(28)39)29-15-10-12-17-33(29)52(49,50)46(8-3)37(48)51-21-20-25(4)5/h9-12,14-19,22,25H,6-8,13,20-21,23-24H2,1-5H3,(H,43,47)
InChIKeyHUTGIENVPTVAIS-UHFFFAOYSA-N
XLogP8.39
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.85
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-methylbutyl N-ethyl-N-[2-[4-[[4-ethyl-2-propyl-5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]imidazol-1-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl N-ethyl-N-[2-[4-[[4-ethyl-2-propyl-5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]imidazol-1-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate?
The IUPAC name of 3-methylbutyl N-ethyl-N-[2-[4-[[4-ethyl-2-propyl-5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]imidazol-1-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate (CID 162576381) is 3-methylbutyl N-ethyl-N-[2-[4-[[4-ethyl-2-propyl-5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]imidazol-1-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate.
What is the SMILES notation for 3-methylbutyl N-ethyl-N-[2-[4-[[4-ethyl-2-propyl-5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]imidazol-1-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate?
The canonical SMILES for 3-methylbutyl N-ethyl-N-[2-[4-[[4-ethyl-2-propyl-5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]imidazol-1-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate is CCCc1nc(CC)c(C(=O)NCc2ccccc2C(F)(F)F)n1Cc1ccc(-c2ccccc2S(=O)(=O)N(CC)C(=O)OCCC(C)C)cc1F.
What is the InChIKey of 3-methylbutyl N-ethyl-N-[2-[4-[[4-ethyl-2-propyl-5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]imidazol-1-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate?
The InChIKey is HUTGIENVPTVAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44F4N4O5S/c1-6-13-34-44-32(7-2)35(36(47)43-23-27-14-9-11-16-30(27)38(40,41)42)45(34)24-28-19-18-26(22-31(28)39)29-15-10-12-17-33(29)52(49,50)46(8-3)37(48)51-21-20-25(4)5/h9-12,14-19,22,25H,6-8,13,20-21,23-24H2,1-5H3,(H,43,47).
What are the key properties of 3-methylbutyl N-ethyl-N-[2-[4-[[4-ethyl-2-propyl-5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]imidazol-1-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate?
3-methylbutyl N-ethyl-N-[2-[4-[[4-ethyl-2-propyl-5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]imidazol-1-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate has a molecular weight of 744.85 g/mol, XLogP of 8.39, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl N-ethyl-N-[2-[4-[[4-ethyl-2-propyl-5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]imidazol-1-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate is sourced from PubChem (CID 162576381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).