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

C29H32ClF3N2O3S — CID 44527128

IUPACN-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-5-(3-chlorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)c1ccc(CN2CCC(NC(=O)c3ccc(-c4cccc(Cl)c4)s3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H31ClN2OS.C2HF3O2/c1-27(2,3)21-9-7-19(8-10-21)18-30-15-13-23(14-16-30)29-26(31)25-12-11-24(32-25)20-5-4-6-22(28)17-20;3-2(4,5)1(6)7/h4-12,17,23H,13-16,18H2,1-3H3,(H,29,31);(H,6,7)
InChIKeyXVZIEKOQJMNWHW-UHFFFAOYSA-N
MW581.10 g/mol
LogP7.39
Rot. Bonds5

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

N-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-5-(3-chlorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44527128) has the molecular formula C29H32ClF3N2O3S and a molecular weight of 581.10 g/mol. Its IUPAC name is N-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-5-(3-chlorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-5-(3-chlorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44527128
Molecular FormulaC29H32ClF3N2O3S
Molecular Weight581.10 g/mol
Exact Mass580.18
IUPAC NameN-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-5-(3-chlorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)c1ccc(CN2CCC(NC(=O)c3ccc(-c4cccc(Cl)c4)s3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H31ClN2OS.C2HF3O2/c1-27(2,3)21-9-7-19(8-10-21)18-30-15-13-23(14-16-30)29-26(31)25-12-11-24(32-25)20-5-4-6-22(28)17-20;3-2(4,5)1(6)7/h4-12,17,23H,13-16,18H2,1-3H3,(H,29,31);(H,6,7)
InChIKeyXVZIEKOQJMNWHW-UHFFFAOYSA-N
XLogP7.39
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.10
LogP ≤ 57.39
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]piperidin-4-yl]-5-(3-chlorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-5-(3-chlorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44527128) is N-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-5-(3-chlorophenyl)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-chlorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-5-(3-chlorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is CC(C)(C)c1ccc(CN2CCC(NC(=O)c3ccc(-c4cccc(Cl)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-chlorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is XVZIEKOQJMNWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2OS.C2HF3O2/c1-27(2,3)21-9-7-19(8-10-21)18-30-15-13-23(14-16-30)29-26(31)25-12-11-24(32-25)20-5-4-6-22(28)17-20;3-2(4,5)1(6)7/h4-12,17,23H,13-16,18H2,1-3H3,(H,29,31);(H,6,7).
What are the key properties of N-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-5-(3-chlorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-5-(3-chlorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 581.10 g/mol, XLogP of 7.39, 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-chlorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).