3-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]-5-[6-(trifluoromethoxy)benzimidazol-1-yl]thiophene-2-carboxamide

C27H26ClF3N4O4S — CID 24829530

IUPAC3-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]-5-[6-(trifluoromethoxy)benzimidazol-1-yl]thiophene-2-carboxamide
SMILESC[C@@H](Oc1cc(-n2cnc3ccc(OC(F)(F)F)cc32)sc1C(N)=O)c1cccc(OC2CCN(C)CC2)c1Cl
InChIInChI=1S/C27H26ClF3N4O4S/c1-15(18-4-3-5-21(24(18)28)38-16-8-10-34(2)11-9-16)37-22-13-23(40-25(22)26(32)36)35-14-33-19-7-6-17(12-20(19)35)39-27(29,30)31/h3-7,12-16H,8-11H2,1-2H3,(H2,32,36)/t15-/m1/s1
InChIKeyHUIDNKQQYHYKQO-OAHLLOKOSA-N
MW595.04 g/mol
LogP6.35
Rot. Bonds8

About 3-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]-5-[6-(trifluoromethoxy)benzimidazol-1-yl]thiophene-2-carboxamide

3-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]-5-[6-(trifluoromethoxy)benzimidazol-1-yl]thiophene-2-carboxamide (PubChem CID 24829530) has the molecular formula C27H26ClF3N4O4S and a molecular weight of 595.04 g/mol. Its IUPAC name is 3-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]-5-[6-(trifluoromethoxy)benzimidazol-1-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]-5-[6-(trifluoromethoxy)benzimidazol-1-yl]thiophene-2-carboxamide
PubChem CID24829530
Molecular FormulaC27H26ClF3N4O4S
Molecular Weight595.04 g/mol
Exact Mass594.13
IUPAC Name3-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]-5-[6-(trifluoromethoxy)benzimidazol-1-yl]thiophene-2-carboxamide
SMILESC[C@@H](Oc1cc(-n2cnc3ccc(OC(F)(F)F)cc32)sc1C(N)=O)c1cccc(OC2CCN(C)CC2)c1Cl
InChIInChI=1S/C27H26ClF3N4O4S/c1-15(18-4-3-5-21(24(18)28)38-16-8-10-34(2)11-9-16)37-22-13-23(40-25(22)26(32)36)35-14-33-19-7-6-17(12-20(19)35)39-27(29,30)31/h3-7,12-16H,8-11H2,1-2H3,(H2,32,36)/t15-/m1/s1
InChIKeyHUIDNKQQYHYKQO-OAHLLOKOSA-N
XLogP6.35
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.04
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]-5-[6-(trifluoromethoxy)benzimidazol-1-yl]thiophene-2-carboxamide?
The IUPAC name of 3-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]-5-[6-(trifluoromethoxy)benzimidazol-1-yl]thiophene-2-carboxamide (CID 24829530) is 3-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]-5-[6-(trifluoromethoxy)benzimidazol-1-yl]thiophene-2-carboxamide.
What is the SMILES notation for 3-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]-5-[6-(trifluoromethoxy)benzimidazol-1-yl]thiophene-2-carboxamide?
The canonical SMILES for 3-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]-5-[6-(trifluoromethoxy)benzimidazol-1-yl]thiophene-2-carboxamide is C[C@@H](Oc1cc(-n2cnc3ccc(OC(F)(F)F)cc32)sc1C(N)=O)c1cccc(OC2CCN(C)CC2)c1Cl.
What is the InChIKey of 3-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]-5-[6-(trifluoromethoxy)benzimidazol-1-yl]thiophene-2-carboxamide?
The InChIKey is HUIDNKQQYHYKQO-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H26ClF3N4O4S/c1-15(18-4-3-5-21(24(18)28)38-16-8-10-34(2)11-9-16)37-22-13-23(40-25(22)26(32)36)35-14-33-19-7-6-17(12-20(19)35)39-27(29,30)31/h3-7,12-16H,8-11H2,1-2H3,(H2,32,36)/t15-/m1/s1.
What are the key properties of 3-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]-5-[6-(trifluoromethoxy)benzimidazol-1-yl]thiophene-2-carboxamide?
3-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]-5-[6-(trifluoromethoxy)benzimidazol-1-yl]thiophene-2-carboxamide has a molecular weight of 595.04 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]-5-[6-(trifluoromethoxy)benzimidazol-1-yl]thiophene-2-carboxamide is sourced from PubChem (CID 24829530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).