3-[(1R)-1-(2-chloro-3-piperidin-4-yloxyphenyl)ethoxy]-5-[5-(trifluoromethoxy)benzimidazol-1-yl]thiophene-2-carboxamide

C26H24ClF3N4O4S — CID 24829528

IUPAC3-[(1R)-1-(2-chloro-3-piperidin-4-yloxyphenyl)ethoxy]-5-[5-(trifluoromethoxy)benzimidazol-1-yl]thiophene-2-carboxamide
SMILESC[C@@H](Oc1cc(-n2cnc3cc(OC(F)(F)F)ccc32)sc1C(N)=O)c1cccc(OC2CCNCC2)c1Cl
InChIInChI=1S/C26H24ClF3N4O4S/c1-14(17-3-2-4-20(23(17)27)37-15-7-9-32-10-8-15)36-21-12-22(39-24(21)25(31)35)34-13-33-18-11-16(5-6-19(18)34)38-26(28,29)30/h2-6,11-15,32H,7-10H2,1H3,(H2,31,35)/t14-/m1/s1
InChIKeyYIENCCDTVHOEAG-CQSZACIVSA-N
MW581.02 g/mol
LogP6.01
Rot. Bonds8

About 3-[(1R)-1-(2-chloro-3-piperidin-4-yloxyphenyl)ethoxy]-5-[5-(trifluoromethoxy)benzimidazol-1-yl]thiophene-2-carboxamide

3-[(1R)-1-(2-chloro-3-piperidin-4-yloxyphenyl)ethoxy]-5-[5-(trifluoromethoxy)benzimidazol-1-yl]thiophene-2-carboxamide (PubChem CID 24829528) has the molecular formula C26H24ClF3N4O4S and a molecular weight of 581.02 g/mol. Its IUPAC name is 3-[(1R)-1-(2-chloro-3-piperidin-4-yloxyphenyl)ethoxy]-5-[5-(trifluoromethoxy)benzimidazol-1-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(1R)-1-(2-chloro-3-piperidin-4-yloxyphenyl)ethoxy]-5-[5-(trifluoromethoxy)benzimidazol-1-yl]thiophene-2-carboxamide
PubChem CID24829528
Molecular FormulaC26H24ClF3N4O4S
Molecular Weight581.02 g/mol
Exact Mass580.12
IUPAC Name3-[(1R)-1-(2-chloro-3-piperidin-4-yloxyphenyl)ethoxy]-5-[5-(trifluoromethoxy)benzimidazol-1-yl]thiophene-2-carboxamide
SMILESC[C@@H](Oc1cc(-n2cnc3cc(OC(F)(F)F)ccc32)sc1C(N)=O)c1cccc(OC2CCNCC2)c1Cl
InChIInChI=1S/C26H24ClF3N4O4S/c1-14(17-3-2-4-20(23(17)27)37-15-7-9-32-10-8-15)36-21-12-22(39-24(21)25(31)35)34-13-33-18-11-16(5-6-19(18)34)38-26(28,29)30/h2-6,11-15,32H,7-10H2,1H3,(H2,31,35)/t14-/m1/s1
InChIKeyYIENCCDTVHOEAG-CQSZACIVSA-N
XLogP6.01
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.02
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(2-chloro-3-piperidin-4-yloxyphenyl)ethoxy]-5-[5-(trifluoromethoxy)benzimidazol-1-yl]thiophene-2-carboxamide?
The IUPAC name of 3-[(1R)-1-(2-chloro-3-piperidin-4-yloxyphenyl)ethoxy]-5-[5-(trifluoromethoxy)benzimidazol-1-yl]thiophene-2-carboxamide (CID 24829528) is 3-[(1R)-1-(2-chloro-3-piperidin-4-yloxyphenyl)ethoxy]-5-[5-(trifluoromethoxy)benzimidazol-1-yl]thiophene-2-carboxamide.
What is the SMILES notation for 3-[(1R)-1-(2-chloro-3-piperidin-4-yloxyphenyl)ethoxy]-5-[5-(trifluoromethoxy)benzimidazol-1-yl]thiophene-2-carboxamide?
The canonical SMILES for 3-[(1R)-1-(2-chloro-3-piperidin-4-yloxyphenyl)ethoxy]-5-[5-(trifluoromethoxy)benzimidazol-1-yl]thiophene-2-carboxamide is C[C@@H](Oc1cc(-n2cnc3cc(OC(F)(F)F)ccc32)sc1C(N)=O)c1cccc(OC2CCNCC2)c1Cl.
What is the InChIKey of 3-[(1R)-1-(2-chloro-3-piperidin-4-yloxyphenyl)ethoxy]-5-[5-(trifluoromethoxy)benzimidazol-1-yl]thiophene-2-carboxamide?
The InChIKey is YIENCCDTVHOEAG-CQSZACIVSA-N. The full InChI is InChI=1S/C26H24ClF3N4O4S/c1-14(17-3-2-4-20(23(17)27)37-15-7-9-32-10-8-15)36-21-12-22(39-24(21)25(31)35)34-13-33-18-11-16(5-6-19(18)34)38-26(28,29)30/h2-6,11-15,32H,7-10H2,1H3,(H2,31,35)/t14-/m1/s1.
What are the key properties of 3-[(1R)-1-(2-chloro-3-piperidin-4-yloxyphenyl)ethoxy]-5-[5-(trifluoromethoxy)benzimidazol-1-yl]thiophene-2-carboxamide?
3-[(1R)-1-(2-chloro-3-piperidin-4-yloxyphenyl)ethoxy]-5-[5-(trifluoromethoxy)benzimidazol-1-yl]thiophene-2-carboxamide has a molecular weight of 581.02 g/mol, XLogP of 6.01, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(2-chloro-3-piperidin-4-yloxyphenyl)ethoxy]-5-[5-(trifluoromethoxy)benzimidazol-1-yl]thiophene-2-carboxamide is sourced from PubChem (CID 24829528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).