N-[1-[(4-tert-butylphenyl)methyl]azepan-3-yl]-4-(3-chlorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C30H34ClF3N2O3S — CID 44527332

IUPACN-[1-[(4-tert-butylphenyl)methyl]azepan-3-yl]-4-(3-chlorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)c1ccc(CN2CCCCC(NC(=O)c3cc(-c4cccc(Cl)c4)cs3)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H33ClN2OS.C2HF3O2/c1-28(2,3)23-12-10-20(11-13-23)17-31-14-5-4-9-25(18-31)30-27(32)26-16-22(19-33-26)21-7-6-8-24(29)15-21;3-2(4,5)1(6)7/h6-8,10-13,15-16,19,25H,4-5,9,14,17-18H2,1-3H3,(H,30,32);(H,6,7)
InChIKeyOUKIVKOULYHIFA-UHFFFAOYSA-N
MW595.13 g/mol
LogP7.78
Rot. Bonds5

About N-[1-[(4-tert-butylphenyl)methyl]azepan-3-yl]-4-(3-chlorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

N-[1-[(4-tert-butylphenyl)methyl]azepan-3-yl]-4-(3-chlorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44527332) has the molecular formula C30H34ClF3N2O3S and a molecular weight of 595.13 g/mol. Its IUPAC name is N-[1-[(4-tert-butylphenyl)methyl]azepan-3-yl]-4-(3-chlorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[1-[(4-tert-butylphenyl)methyl]azepan-3-yl]-4-(3-chlorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44527332
Molecular FormulaC30H34ClF3N2O3S
Molecular Weight595.13 g/mol
Exact Mass594.19
IUPAC NameN-[1-[(4-tert-butylphenyl)methyl]azepan-3-yl]-4-(3-chlorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)c1ccc(CN2CCCCC(NC(=O)c3cc(-c4cccc(Cl)c4)cs3)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H33ClN2OS.C2HF3O2/c1-28(2,3)23-12-10-20(11-13-23)17-31-14-5-4-9-25(18-31)30-27(32)26-16-22(19-33-26)21-7-6-8-24(29)15-21;3-2(4,5)1(6)7/h6-8,10-13,15-16,19,25H,4-5,9,14,17-18H2,1-3H3,(H,30,32);(H,6,7)
InChIKeyOUKIVKOULYHIFA-UHFFFAOYSA-N
XLogP7.78
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.13
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-tert-butylphenyl)methyl]azepan-3-yl]-4-(3-chlorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[1-[(4-tert-butylphenyl)methyl]azepan-3-yl]-4-(3-chlorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44527332) is N-[1-[(4-tert-butylphenyl)methyl]azepan-3-yl]-4-(3-chlorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[1-[(4-tert-butylphenyl)methyl]azepan-3-yl]-4-(3-chlorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[1-[(4-tert-butylphenyl)methyl]azepan-3-yl]-4-(3-chlorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is CC(C)(C)c1ccc(CN2CCCCC(NC(=O)c3cc(-c4cccc(Cl)c4)cs3)C2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[1-[(4-tert-butylphenyl)methyl]azepan-3-yl]-4-(3-chlorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is OUKIVKOULYHIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN2OS.C2HF3O2/c1-28(2,3)23-12-10-20(11-13-23)17-31-14-5-4-9-25(18-31)30-27(32)26-16-22(19-33-26)21-7-6-8-24(29)15-21;3-2(4,5)1(6)7/h6-8,10-13,15-16,19,25H,4-5,9,14,17-18H2,1-3H3,(H,30,32);(H,6,7).
What are the key properties of N-[1-[(4-tert-butylphenyl)methyl]azepan-3-yl]-4-(3-chlorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[1-[(4-tert-butylphenyl)methyl]azepan-3-yl]-4-(3-chlorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 595.13 g/mol, XLogP of 7.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-tert-butylphenyl)methyl]azepan-3-yl]-4-(3-chlorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).