5-[6-methoxy-5-(2-morpholin-4-ylethoxy)benzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbonitrile

C27H25F3N4O4S — CID 11706720

IUPAC5-[6-methoxy-5-(2-morpholin-4-ylethoxy)benzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbonitrile
SMILESCOc1cc2c(cc1OCCN1CCOCC1)ncn2-c1cc(OCc2ccccc2C(F)(F)F)c(C#N)s1
InChIInChI=1S/C27H25F3N4O4S/c1-35-22-13-21-20(12-23(22)37-11-8-33-6-9-36-10-7-33)32-17-34(21)26-14-24(25(15-31)39-26)38-16-18-4-2-3-5-19(18)27(28,29)30/h2-5,12-14,17H,6-11,16H2,1H3
InChIKeyMJZWDFWUICERSZ-UHFFFAOYSA-N
MW558.58 g/mol
LogP5.28
Rot. Bonds9

About 5-[6-methoxy-5-(2-morpholin-4-ylethoxy)benzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbonitrile

5-[6-methoxy-5-(2-morpholin-4-ylethoxy)benzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbonitrile (PubChem CID 11706720) has the molecular formula C27H25F3N4O4S and a molecular weight of 558.58 g/mol. Its IUPAC name is 5-[6-methoxy-5-(2-morpholin-4-ylethoxy)benzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[6-methoxy-5-(2-morpholin-4-ylethoxy)benzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbonitrile
PubChem CID11706720
Molecular FormulaC27H25F3N4O4S
Molecular Weight558.58 g/mol
Exact Mass558.15
IUPAC Name5-[6-methoxy-5-(2-morpholin-4-ylethoxy)benzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbonitrile
SMILESCOc1cc2c(cc1OCCN1CCOCC1)ncn2-c1cc(OCc2ccccc2C(F)(F)F)c(C#N)s1
InChIInChI=1S/C27H25F3N4O4S/c1-35-22-13-21-20(12-23(22)37-11-8-33-6-9-36-10-7-33)32-17-34(21)26-14-24(25(15-31)39-26)38-16-18-4-2-3-5-19(18)27(28,29)30/h2-5,12-14,17H,6-11,16H2,1H3
InChIKeyMJZWDFWUICERSZ-UHFFFAOYSA-N
XLogP5.28
TPSA81.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.58
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[6-methoxy-5-(2-morpholin-4-ylethoxy)benzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbonitrile?
The IUPAC name of 5-[6-methoxy-5-(2-morpholin-4-ylethoxy)benzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbonitrile (CID 11706720) is 5-[6-methoxy-5-(2-morpholin-4-ylethoxy)benzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[6-methoxy-5-(2-morpholin-4-ylethoxy)benzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbonitrile?
The canonical SMILES for 5-[6-methoxy-5-(2-morpholin-4-ylethoxy)benzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbonitrile is COc1cc2c(cc1OCCN1CCOCC1)ncn2-c1cc(OCc2ccccc2C(F)(F)F)c(C#N)s1.
What is the InChIKey of 5-[6-methoxy-5-(2-morpholin-4-ylethoxy)benzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbonitrile?
The InChIKey is MJZWDFWUICERSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O4S/c1-35-22-13-21-20(12-23(22)37-11-8-33-6-9-36-10-7-33)32-17-34(21)26-14-24(25(15-31)39-26)38-16-18-4-2-3-5-19(18)27(28,29)30/h2-5,12-14,17H,6-11,16H2,1H3.
What are the key properties of 5-[6-methoxy-5-(2-morpholin-4-ylethoxy)benzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbonitrile?
5-[6-methoxy-5-(2-morpholin-4-ylethoxy)benzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbonitrile has a molecular weight of 558.58 g/mol, XLogP of 5.28, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-methoxy-5-(2-morpholin-4-ylethoxy)benzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbonitrile is sourced from PubChem (CID 11706720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).