N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-2-pyridinyl]thiophene-2-carboxamide

C24H26F3N3O2S — CID 137459486

IUPACN-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-2-pyridinyl]thiophene-2-carboxamide
SMILESCC(C)CC(C)(N)COc1ccc(-c2ccnc(NC(=O)c3cccs3)c2)cc1C(F)(F)F
InChIInChI=1S/C24H26F3N3O2S/c1-15(2)13-23(3,28)14-32-19-7-6-16(11-18(19)24(25,26)27)17-8-9-29-21(12-17)30-22(31)20-5-4-10-33-20/h4-12,15H,13-14,28H2,1-3H3,(H,29,30,31)
InChIKeyUZZGDUVTJGQUSQ-UHFFFAOYSA-N
MW477.55 g/mol
LogP6.22
Rot. Bonds8

About N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-2-pyridinyl]thiophene-2-carboxamide

N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-2-pyridinyl]thiophene-2-carboxamide (PubChem CID 137459486) has the molecular formula C24H26F3N3O2S and a molecular weight of 477.55 g/mol. Its IUPAC name is N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-2-pyridinyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-2-pyridinyl]thiophene-2-carboxamide
PubChem CID137459486
Molecular FormulaC24H26F3N3O2S
Molecular Weight477.55 g/mol
Exact Mass477.17
IUPAC NameN-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-2-pyridinyl]thiophene-2-carboxamide
SMILESCC(C)CC(C)(N)COc1ccc(-c2ccnc(NC(=O)c3cccs3)c2)cc1C(F)(F)F
InChIInChI=1S/C24H26F3N3O2S/c1-15(2)13-23(3,28)14-32-19-7-6-16(11-18(19)24(25,26)27)17-8-9-29-21(12-17)30-22(31)20-5-4-10-33-20/h4-12,15H,13-14,28H2,1-3H3,(H,29,30,31)
InChIKeyUZZGDUVTJGQUSQ-UHFFFAOYSA-N
XLogP6.22
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.55
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-2-pyridinyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-2-pyridinyl]thiophene-2-carboxamide (CID 137459486) is N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-2-pyridinyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-2-pyridinyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-2-pyridinyl]thiophene-2-carboxamide is CC(C)CC(C)(N)COc1ccc(-c2ccnc(NC(=O)c3cccs3)c2)cc1C(F)(F)F.
What is the InChIKey of N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-2-pyridinyl]thiophene-2-carboxamide?
The InChIKey is UZZGDUVTJGQUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O2S/c1-15(2)13-23(3,28)14-32-19-7-6-16(11-18(19)24(25,26)27)17-8-9-29-21(12-17)30-22(31)20-5-4-10-33-20/h4-12,15H,13-14,28H2,1-3H3,(H,29,30,31).
What are the key properties of N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-2-pyridinyl]thiophene-2-carboxamide?
N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-2-pyridinyl]thiophene-2-carboxamide has a molecular weight of 477.55 g/mol, XLogP of 6.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-2-pyridinyl]thiophene-2-carboxamide is sourced from PubChem (CID 137459486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).