2,2,2-trifluoroacetic acid;5-[3-(trifluoromethyl)phenyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide

C27H23F9N2O3S — CID 44527150

IUPAC2,2,2-trifluoroacetic acid;5-[3-(trifluoromethyl)phenyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide
SMILESO=C(NC1CCN(Cc2cccc(C(F)(F)F)c2)CC1)c1ccc(-c2cccc(C(F)(F)F)c2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H22F6N2OS.C2HF3O2/c26-24(27,28)18-5-1-3-16(13-18)15-33-11-9-20(10-12-33)32-23(34)22-8-7-21(35-22)17-4-2-6-19(14-17)25(29,30)31;3-2(4,5)1(6)7/h1-8,13-14,20H,9-12,15H2,(H,32,34);(H,6,7)
InChIKeyJUZWXJYTYPOKSY-UHFFFAOYSA-N
MW626.54 g/mol
LogP7.48
Rot. Bonds5

About 2,2,2-trifluoroacetic acid;5-[3-(trifluoromethyl)phenyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide

2,2,2-trifluoroacetic acid;5-[3-(trifluoromethyl)phenyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide (PubChem CID 44527150) has the molecular formula C27H23F9N2O3S and a molecular weight of 626.54 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;5-[3-(trifluoromethyl)phenyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;5-[3-(trifluoromethyl)phenyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide
PubChem CID44527150
Molecular FormulaC27H23F9N2O3S
Molecular Weight626.54 g/mol
Exact Mass626.13
IUPAC Name2,2,2-trifluoroacetic acid;5-[3-(trifluoromethyl)phenyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide
SMILESO=C(NC1CCN(Cc2cccc(C(F)(F)F)c2)CC1)c1ccc(-c2cccc(C(F)(F)F)c2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H22F6N2OS.C2HF3O2/c26-24(27,28)18-5-1-3-16(13-18)15-33-11-9-20(10-12-33)32-23(34)22-8-7-21(35-22)17-4-2-6-19(14-17)25(29,30)31;3-2(4,5)1(6)7/h1-8,13-14,20H,9-12,15H2,(H,32,34);(H,6,7)
InChIKeyJUZWXJYTYPOKSY-UHFFFAOYSA-N
XLogP7.48
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.54
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;5-[3-(trifluoromethyl)phenyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide?
The IUPAC name of 2,2,2-trifluoroacetic acid;5-[3-(trifluoromethyl)phenyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide (CID 44527150) is 2,2,2-trifluoroacetic acid;5-[3-(trifluoromethyl)phenyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;5-[3-(trifluoromethyl)phenyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide?
The canonical SMILES for 2,2,2-trifluoroacetic acid;5-[3-(trifluoromethyl)phenyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide is O=C(NC1CCN(Cc2cccc(C(F)(F)F)c2)CC1)c1ccc(-c2cccc(C(F)(F)F)c2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetic acid;5-[3-(trifluoromethyl)phenyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide?
The InChIKey is JUZWXJYTYPOKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F6N2OS.C2HF3O2/c26-24(27,28)18-5-1-3-16(13-18)15-33-11-9-20(10-12-33)32-23(34)22-8-7-21(35-22)17-4-2-6-19(14-17)25(29,30)31;3-2(4,5)1(6)7/h1-8,13-14,20H,9-12,15H2,(H,32,34);(H,6,7).
What are the key properties of 2,2,2-trifluoroacetic acid;5-[3-(trifluoromethyl)phenyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide?
2,2,2-trifluoroacetic acid;5-[3-(trifluoromethyl)phenyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide has a molecular weight of 626.54 g/mol, XLogP of 7.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetic acid;5-[3-(trifluoromethyl)phenyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 44527150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).