[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate

C27H31F3N4O6S — CID 3682630

IUPAC[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate
SMILESCCCCn1c(CCC(=O)OCC(=O)Nc2ccc(C(F)(F)F)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C27H31F3N4O6S/c1-2-3-12-34-23-9-8-21(41(37,38)33-13-15-39-16-14-33)17-22(23)32-24(34)10-11-26(36)40-18-25(35)31-20-6-4-19(5-7-20)27(28,29)30/h4-9,17H,2-3,10-16,18H2,1H3,(H,31,35)
InChIKeyUEQASSWTPLDNDJ-UHFFFAOYSA-N
MW596.63 g/mol
LogP3.99
Rot. Bonds11

About [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate

[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate (PubChem CID 3682630) has the molecular formula C27H31F3N4O6S and a molecular weight of 596.63 g/mol. Its IUPAC name is [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate
PubChem CID3682630
Molecular FormulaC27H31F3N4O6S
Molecular Weight596.63 g/mol
Exact Mass596.19
IUPAC Name[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate
SMILESCCCCn1c(CCC(=O)OCC(=O)Nc2ccc(C(F)(F)F)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C27H31F3N4O6S/c1-2-3-12-34-23-9-8-21(41(37,38)33-13-15-39-16-14-33)17-22(23)32-24(34)10-11-26(36)40-18-25(35)31-20-6-4-19(5-7-20)27(28,29)30/h4-9,17H,2-3,10-16,18H2,1H3,(H,31,35)
InChIKeyUEQASSWTPLDNDJ-UHFFFAOYSA-N
XLogP3.99
TPSA119.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.63
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2-oxo-2-propan-2-yloxyethyl) 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate
CID 55441699
2-ethoxyethyl 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate
CID 55354979
N-(4-fluorophenyl)-3-(5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)propanamide
CID 42547246
pyridin-2-ylmethyl 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate
CID 43009106
N-(3-fluoro-4-methylphenyl)-3-(5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)propanamide
CID 30256501
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate
CID 24652592
N-(2,6-difluorophenyl)-3-(5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)propanamide
CID 55345807
3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide
CID 37067199
3-(1-methyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)-N-phenylpropanamide
CID 26913601
3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-(3-ethylphenyl)propanamide
CID 32737011
3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-(3-ethynylphenyl)propanamide
CID 31063333
3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide
CID 39399799

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate?
The IUPAC name of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate (CID 3682630) is [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate.
What is the SMILES notation for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate?
The canonical SMILES for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate is CCCCn1c(CCC(=O)OCC(=O)Nc2ccc(C(F)(F)F)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21.
What is the InChIKey of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate?
The InChIKey is UEQASSWTPLDNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4O6S/c1-2-3-12-34-23-9-8-21(41(37,38)33-13-15-39-16-14-33)17-22(23)32-24(34)10-11-26(36)40-18-25(35)31-20-6-4-19(5-7-20)27(28,29)30/h4-9,17H,2-3,10-16,18H2,1H3,(H,31,35).
What are the key properties of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate?
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate has a molecular weight of 596.63 g/mol, XLogP of 3.99, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate is sourced from PubChem (CID 3682630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).