N-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-methoxypentan-2-yl]acetamide

C24H23F6NO2S — CID 19016554

IUPACN-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-methoxypentan-2-yl]acetamide
SMILESCOC(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(Cc1csc2ccccc12)NC(C)=O
InChIInChI=1S/C24H23F6NO2S/c1-14(32)31-20(11-16-13-34-22-6-4-3-5-19(16)22)21(33-2)8-7-15-9-17(23(25,26)27)12-18(10-15)24(28,29)30/h3-6,9-10,12-13,20-21H,7-8,11H2,1-2H3,(H,31,32)
InChIKeyUWWWFJAZDNJAFL-UHFFFAOYSA-N
MW503.51 g/mol
LogP6.63
Rot. Bonds8

About N-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-methoxypentan-2-yl]acetamide

N-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-methoxypentan-2-yl]acetamide (PubChem CID 19016554) has the molecular formula C24H23F6NO2S and a molecular weight of 503.51 g/mol. Its IUPAC name is N-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-methoxypentan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-methoxypentan-2-yl]acetamide
PubChem CID19016554
Molecular FormulaC24H23F6NO2S
Molecular Weight503.51 g/mol
Exact Mass503.14
IUPAC NameN-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-methoxypentan-2-yl]acetamide
SMILESCOC(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(Cc1csc2ccccc12)NC(C)=O
InChIInChI=1S/C24H23F6NO2S/c1-14(32)31-20(11-16-13-34-22-6-4-3-5-19(16)22)21(33-2)8-7-15-9-17(23(25,26)27)12-18(10-15)24(28,29)30/h3-6,9-10,12-13,20-21H,7-8,11H2,1-2H3,(H,31,32)
InChIKeyUWWWFJAZDNJAFL-UHFFFAOYSA-N
XLogP6.63
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.51
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-methoxypentan-2-yl]acetamide?
The IUPAC name of N-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-methoxypentan-2-yl]acetamide (CID 19016554) is N-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-methoxypentan-2-yl]acetamide.
What is the SMILES notation for N-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-methoxypentan-2-yl]acetamide?
The canonical SMILES for N-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-methoxypentan-2-yl]acetamide is COC(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(Cc1csc2ccccc12)NC(C)=O.
What is the InChIKey of N-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-methoxypentan-2-yl]acetamide?
The InChIKey is UWWWFJAZDNJAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F6NO2S/c1-14(32)31-20(11-16-13-34-22-6-4-3-5-19(16)22)21(33-2)8-7-15-9-17(23(25,26)27)12-18(10-15)24(28,29)30/h3-6,9-10,12-13,20-21H,7-8,11H2,1-2H3,(H,31,32).
What are the key properties of N-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-methoxypentan-2-yl]acetamide?
N-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-methoxypentan-2-yl]acetamide has a molecular weight of 503.51 g/mol, XLogP of 6.63, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-methoxypentan-2-yl]acetamide is sourced from PubChem (CID 19016554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).