N-[(1S)-1-pyridin-2-ylethyl]-7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxamide

C23H17F3N2O2S — CID 155213918

IUPACN-[(1S)-1-pyridin-2-ylethyl]-7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxamide
SMILESC[C@H](NC(=O)c1cc2cccc(Oc3ccc(C(F)(F)F)cc3)c2s1)c1ccccn1
InChIInChI=1S/C23H17F3N2O2S/c1-14(18-6-2-3-12-27-18)28-22(29)20-13-15-5-4-7-19(21(15)31-20)30-17-10-8-16(9-11-17)23(24,25)26/h2-14H,1H3,(H,28,29)/t14-/m0/s1
InChIKeyUSLLLAUDJFNFNU-AWEZNQCLSA-N
MW442.46 g/mol
LogP6.60
Rot. Bonds5

About N-[(1S)-1-pyridin-2-ylethyl]-7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxamide

N-[(1S)-1-pyridin-2-ylethyl]-7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxamide (PubChem CID 155213918) has the molecular formula C23H17F3N2O2S and a molecular weight of 442.46 g/mol. Its IUPAC name is N-[(1S)-1-pyridin-2-ylethyl]-7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-pyridin-2-ylethyl]-7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxamide
PubChem CID155213918
Molecular FormulaC23H17F3N2O2S
Molecular Weight442.46 g/mol
Exact Mass442.10
IUPAC NameN-[(1S)-1-pyridin-2-ylethyl]-7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxamide
SMILESC[C@H](NC(=O)c1cc2cccc(Oc3ccc(C(F)(F)F)cc3)c2s1)c1ccccn1
InChIInChI=1S/C23H17F3N2O2S/c1-14(18-6-2-3-12-27-18)28-22(29)20-13-15-5-4-7-19(21(15)31-20)30-17-10-8-16(9-11-17)23(24,25)26/h2-14H,1H3,(H,28,29)/t14-/m0/s1
InChIKeyUSLLLAUDJFNFNU-AWEZNQCLSA-N
XLogP6.60
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.46
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-pyridin-2-ylethyl]-7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(1S)-1-pyridin-2-ylethyl]-7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxamide (CID 155213918) is N-[(1S)-1-pyridin-2-ylethyl]-7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-pyridin-2-ylethyl]-7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(1S)-1-pyridin-2-ylethyl]-7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxamide is C[C@H](NC(=O)c1cc2cccc(Oc3ccc(C(F)(F)F)cc3)c2s1)c1ccccn1.
What is the InChIKey of N-[(1S)-1-pyridin-2-ylethyl]-7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxamide?
The InChIKey is USLLLAUDJFNFNU-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H17F3N2O2S/c1-14(18-6-2-3-12-27-18)28-22(29)20-13-15-5-4-7-19(21(15)31-20)30-17-10-8-16(9-11-17)23(24,25)26/h2-14H,1H3,(H,28,29)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-pyridin-2-ylethyl]-7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxamide?
N-[(1S)-1-pyridin-2-ylethyl]-7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxamide has a molecular weight of 442.46 g/mol, XLogP of 6.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-pyridin-2-ylethyl]-7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 155213918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).