N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-[4-(trifluoromethyl)phenyl]propanamide

C20H18F3NO2S — CID 100725346

IUPACN-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCc1ccc(C(F)(F)F)cc1)NC[C@H](O)c1csc2ccccc12
InChIInChI=1S/C20H18F3NO2S/c21-20(22,23)14-8-5-13(6-9-14)7-10-19(26)24-11-17(25)16-12-27-18-4-2-1-3-15(16)18/h1-6,8-9,12,17,25H,7,10-11H2,(H,24,26)/t17-/m0/s1
InChIKeyFJXSNVBLCNPGFK-KRWDZBQOSA-N
MW393.43 g/mol
LogP4.70
Rot. Bonds6

About N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-[4-(trifluoromethyl)phenyl]propanamide

N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 100725346) has the molecular formula C20H18F3NO2S and a molecular weight of 393.43 g/mol. Its IUPAC name is N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID100725346
Molecular FormulaC20H18F3NO2S
Molecular Weight393.43 g/mol
Exact Mass393.10
IUPAC NameN-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCc1ccc(C(F)(F)F)cc1)NC[C@H](O)c1csc2ccccc12
InChIInChI=1S/C20H18F3NO2S/c21-20(22,23)14-8-5-13(6-9-14)7-10-19(26)24-11-17(25)16-12-27-18-4-2-1-3-15(16)18/h1-6,8-9,12,17,25H,7,10-11H2,(H,24,26)/t17-/m0/s1
InChIKeyFJXSNVBLCNPGFK-KRWDZBQOSA-N
XLogP4.70
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4R,5R)-5-((S)-Benzo[b]thiophen-3-yl-hydroxy-methyl)-1-methyl-4-phenyl-pyrrolidin-2-one
CID 44397947
N-(2-hydroxy-2-(4-(trifluoromethyl)phenyl)ethyl)-1-(thiophen-2-yl)cyclopentanecarboxamide
CID 56765456
2-(4-fluorophenyl)-N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]acetamide
CID 71781674
2-(thiophen-2-yl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)acetamide
CID 71781968
1-(4-fluorophenyl)-N-(2-hydroxy-2-(thiophen-2-yl)ethyl)cyclopropanecarboxamide
CID 71782447
2-(thiophen-3-yl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)acetamide
CID 76147682
N-(2-hydroxy-2-(thiophen-2-yl)ethyl)-3-(4-(trifluoromethyl)phenyl)propanamide
CID 76147816
N-(2-(benzo[b]thiophen-2-yl)-2-hydroxypropyl)-3-(2-fluorophenyl)propanamide
CID 86263988
N-(2-(benzo[b]thiophen-3-yl)-2-hydroxyethyl)-2-(trifluoromethyl)benzamide
CID 91630840
N-(2-(benzo[b]thiophen-3-yl)-2-hydroxyethyl)-1-(4-fluorophenyl)cyclopropanecarboxamide
CID 91630852
N-[(R)-2-hydroxy-2-[p-(trifluoromethyl)phenyl]ethyl][p-(isopropylthio)phenyl]acetamide
CID 95368215
N-({5-[(R)-hydroxyphenylmethyl]-2-thienyl}methyl)(p-fluorophenyl)acetamide
CID 99882769

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-[4-(trifluoromethyl)phenyl]propanamide (CID 100725346) is N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-[4-(trifluoromethyl)phenyl]propanamide is O=C(CCc1ccc(C(F)(F)F)cc1)NC[C@H](O)c1csc2ccccc12.
What is the InChIKey of N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is FJXSNVBLCNPGFK-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H18F3NO2S/c21-20(22,23)14-8-5-13(6-9-14)7-10-19(26)24-11-17(25)16-12-27-18-4-2-1-3-15(16)18/h1-6,8-9,12,17,25H,7,10-11H2,(H,24,26)/t17-/m0/s1.
What are the key properties of N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-[4-(trifluoromethyl)phenyl]propanamide?
N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 393.43 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 100725346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).