(3S)-3-[4-[[3-[2-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide

C28H22F3NO2S — CID 131986091

IUPAC(3S)-3-[4-[[3-[2-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide
SMILESCC#C[C@@H](CC(N)=O)c1ccc(OCc2ccc3scc(-c4ccccc4C(F)(F)F)c3c2)cc1
InChIInChI=1S/C28H22F3NO2S/c1-2-5-20(15-27(32)33)19-9-11-21(12-10-19)34-16-18-8-13-26-23(14-18)24(17-35-26)22-6-3-4-7-25(22)28(29,30)31/h3-4,6-14,17,20H,15-16H2,1H3,(H2,32,33)/t20-/m0/s1
InChIKeyNXXFPHHLAGWQNY-FQEVSTJZSA-N
MW493.55 g/mol
LogP7.15
Rot. Bonds7

About (3S)-3-[4-[[3-[2-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide

(3S)-3-[4-[[3-[2-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide (PubChem CID 131986091) has the molecular formula C28H22F3NO2S and a molecular weight of 493.55 g/mol. Its IUPAC name is (3S)-3-[4-[[3-[2-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide.

Molecular Properties

Compound Name(3S)-3-[4-[[3-[2-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide
PubChem CID131986091
Molecular FormulaC28H22F3NO2S
Molecular Weight493.55 g/mol
Exact Mass493.13
IUPAC Name(3S)-3-[4-[[3-[2-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide
SMILESCC#C[C@@H](CC(N)=O)c1ccc(OCc2ccc3scc(-c4ccccc4C(F)(F)F)c3c2)cc1
InChIInChI=1S/C28H22F3NO2S/c1-2-5-20(15-27(32)33)19-9-11-21(12-10-19)34-16-18-8-13-26-23(14-18)24(17-35-26)22-6-3-4-7-25(22)28(29,30)31/h3-4,6-14,17,20H,15-16H2,1H3,(H2,32,33)/t20-/m0/s1
InChIKeyNXXFPHHLAGWQNY-FQEVSTJZSA-N
XLogP7.15
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.55
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[3-[2-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide?
The IUPAC name of (3S)-3-[4-[[3-[2-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide (CID 131986091) is (3S)-3-[4-[[3-[2-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide.
What is the SMILES notation for (3S)-3-[4-[[3-[2-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide?
The canonical SMILES for (3S)-3-[4-[[3-[2-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide is CC#C[C@@H](CC(N)=O)c1ccc(OCc2ccc3scc(-c4ccccc4C(F)(F)F)c3c2)cc1.
What is the InChIKey of (3S)-3-[4-[[3-[2-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide?
The InChIKey is NXXFPHHLAGWQNY-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H22F3NO2S/c1-2-5-20(15-27(32)33)19-9-11-21(12-10-19)34-16-18-8-13-26-23(14-18)24(17-35-26)22-6-3-4-7-25(22)28(29,30)31/h3-4,6-14,17,20H,15-16H2,1H3,(H2,32,33)/t20-/m0/s1.
What are the key properties of (3S)-3-[4-[[3-[2-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide?
(3S)-3-[4-[[3-[2-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide has a molecular weight of 493.55 g/mol, XLogP of 7.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[3-[2-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide is sourced from PubChem (CID 131986091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).