N-[(2R)-4-(3,4-dimethoxyphenyl)-1-hydroxy-1-(5-propylthiophen-3-yl)butan-2-yl]-2,2,2-trifluoroacetamide

C21H26F3NO4S — CID 11070316

IUPACN-[(2R)-4-(3,4-dimethoxyphenyl)-1-hydroxy-1-(5-propylthiophen-3-yl)butan-2-yl]-2,2,2-trifluoroacetamide
SMILESCCCc1cc(C(O)[C@@H](CCc2ccc(OC)c(OC)c2)NC(=O)C(F)(F)F)cs1
InChIInChI=1S/C21H26F3NO4S/c1-4-5-15-11-14(12-30-15)19(26)16(25-20(27)21(22,23)24)8-6-13-7-9-17(28-2)18(10-13)29-3/h7,9-12,16,19,26H,4-6,8H2,1-3H3,(H,25,27)/t16-,19?/m1/s1
InChIKeyXHZOAMIQIRYILY-VTBWFHPJSA-N
MW445.50 g/mol
LogP4.43
Rot. Bonds10

About N-[(2R)-4-(3,4-dimethoxyphenyl)-1-hydroxy-1-(5-propylthiophen-3-yl)butan-2-yl]-2,2,2-trifluoroacetamide

N-[(2R)-4-(3,4-dimethoxyphenyl)-1-hydroxy-1-(5-propylthiophen-3-yl)butan-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 11070316) has the molecular formula C21H26F3NO4S and a molecular weight of 445.50 g/mol. Its IUPAC name is N-[(2R)-4-(3,4-dimethoxyphenyl)-1-hydroxy-1-(5-propylthiophen-3-yl)butan-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(2R)-4-(3,4-dimethoxyphenyl)-1-hydroxy-1-(5-propylthiophen-3-yl)butan-2-yl]-2,2,2-trifluoroacetamide
PubChem CID11070316
Molecular FormulaC21H26F3NO4S
Molecular Weight445.50 g/mol
Exact Mass445.15
IUPAC NameN-[(2R)-4-(3,4-dimethoxyphenyl)-1-hydroxy-1-(5-propylthiophen-3-yl)butan-2-yl]-2,2,2-trifluoroacetamide
SMILESCCCc1cc(C(O)[C@@H](CCc2ccc(OC)c(OC)c2)NC(=O)C(F)(F)F)cs1
InChIInChI=1S/C21H26F3NO4S/c1-4-5-15-11-14(12-30-15)19(26)16(25-20(27)21(22,23)24)8-6-13-7-9-17(28-2)18(10-13)29-3/h7,9-12,16,19,26H,4-6,8H2,1-3H3,(H,25,27)/t16-,19?/m1/s1
InChIKeyXHZOAMIQIRYILY-VTBWFHPJSA-N
XLogP4.43
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-(3,4-dimethoxyphenyl)-1-hydroxy-1-(5-propylthiophen-3-yl)butan-2-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(2R)-4-(3,4-dimethoxyphenyl)-1-hydroxy-1-(5-propylthiophen-3-yl)butan-2-yl]-2,2,2-trifluoroacetamide (CID 11070316) is N-[(2R)-4-(3,4-dimethoxyphenyl)-1-hydroxy-1-(5-propylthiophen-3-yl)butan-2-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(2R)-4-(3,4-dimethoxyphenyl)-1-hydroxy-1-(5-propylthiophen-3-yl)butan-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(2R)-4-(3,4-dimethoxyphenyl)-1-hydroxy-1-(5-propylthiophen-3-yl)butan-2-yl]-2,2,2-trifluoroacetamide is CCCc1cc(C(O)[C@@H](CCc2ccc(OC)c(OC)c2)NC(=O)C(F)(F)F)cs1.
What is the InChIKey of N-[(2R)-4-(3,4-dimethoxyphenyl)-1-hydroxy-1-(5-propylthiophen-3-yl)butan-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is XHZOAMIQIRYILY-VTBWFHPJSA-N. The full InChI is InChI=1S/C21H26F3NO4S/c1-4-5-15-11-14(12-30-15)19(26)16(25-20(27)21(22,23)24)8-6-13-7-9-17(28-2)18(10-13)29-3/h7,9-12,16,19,26H,4-6,8H2,1-3H3,(H,25,27)/t16-,19?/m1/s1.
What are the key properties of N-[(2R)-4-(3,4-dimethoxyphenyl)-1-hydroxy-1-(5-propylthiophen-3-yl)butan-2-yl]-2,2,2-trifluoroacetamide?
N-[(2R)-4-(3,4-dimethoxyphenyl)-1-hydroxy-1-(5-propylthiophen-3-yl)butan-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 445.50 g/mol, XLogP of 4.43, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-(3,4-dimethoxyphenyl)-1-hydroxy-1-(5-propylthiophen-3-yl)butan-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 11070316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).