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

C30H32F6N2O3S — CID 44527120

IUPACN-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)c1ccc(CN2CCC(NC(=O)c3ccc(-c4cccc(C(F)(F)F)c4)s3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H31F3N2OS.C2HF3O2/c1-27(2,3)21-9-7-19(8-10-21)18-33-15-13-23(14-16-33)32-26(34)25-12-11-24(35-25)20-5-4-6-22(17-20)28(29,30)31;3-2(4,5)1(6)7/h4-12,17,23H,13-16,18H2,1-3H3,(H,32,34);(H,6,7)
InChIKeyKMZLUVTXPONGHT-UHFFFAOYSA-N
MW614.65 g/mol
LogP7.76
Rot. Bonds5

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

N-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44527120) has the molecular formula C30H32F6N2O3S and a molecular weight of 614.65 g/mol. Its IUPAC name is N-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44527120
Molecular FormulaC30H32F6N2O3S
Molecular Weight614.65 g/mol
Exact Mass614.20
IUPAC NameN-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)c1ccc(CN2CCC(NC(=O)c3ccc(-c4cccc(C(F)(F)F)c4)s3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H31F3N2OS.C2HF3O2/c1-27(2,3)21-9-7-19(8-10-21)18-33-15-13-23(14-16-33)32-26(34)25-12-11-24(35-25)20-5-4-6-22(17-20)28(29,30)31;3-2(4,5)1(6)7/h4-12,17,23H,13-16,18H2,1-3H3,(H,32,34);(H,6,7)
InChIKeyKMZLUVTXPONGHT-UHFFFAOYSA-N
XLogP7.76
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.65
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44527120) is N-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is CC(C)(C)c1ccc(CN2CCC(NC(=O)c3ccc(-c4cccc(C(F)(F)F)c4)s3)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is KMZLUVTXPONGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N2OS.C2HF3O2/c1-27(2,3)21-9-7-19(8-10-21)18-33-15-13-23(14-16-33)32-26(34)25-12-11-24(35-25)20-5-4-6-22(17-20)28(29,30)31;3-2(4,5)1(6)7/h4-12,17,23H,13-16,18H2,1-3H3,(H,32,34);(H,6,7).
What are the key properties of N-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 614.65 g/mol, XLogP of 7.76, 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]piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).