1-N-(1-benzylpiperidin-4-yl)-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid

C31H34F3N3O4 — CID 44530506

IUPAC1-N-(1-benzylpiperidin-4-yl)-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)c1ccc(NC(=O)c2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H33N3O2.C2HF3O2/c1-21(2)23-12-14-26(15-13-23)30-28(33)24-8-10-25(11-9-24)29(34)31-27-16-18-32(19-17-27)20-22-6-4-3-5-7-22;3-2(4,5)1(6)7/h3-15,21,27H,16-20H2,1-2H3,(H,30,33)(H,31,34);(H,6,7)
InChIKeyTXZIOOHCLQPAGS-UHFFFAOYSA-N
MW569.62 g/mol
LogP6.09
Rot. Bonds7

About 1-N-(1-benzylpiperidin-4-yl)-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid

1-N-(1-benzylpiperidin-4-yl)-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44530506) has the molecular formula C31H34F3N3O4 and a molecular weight of 569.62 g/mol. Its IUPAC name is 1-N-(1-benzylpiperidin-4-yl)-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-N-(1-benzylpiperidin-4-yl)-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid
PubChem CID44530506
Molecular FormulaC31H34F3N3O4
Molecular Weight569.62 g/mol
Exact Mass569.25
IUPAC Name1-N-(1-benzylpiperidin-4-yl)-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)c1ccc(NC(=O)c2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H33N3O2.C2HF3O2/c1-21(2)23-12-14-26(15-13-23)30-28(33)24-8-10-25(11-9-24)29(34)31-27-16-18-32(19-17-27)20-22-6-4-3-5-7-22;3-2(4,5)1(6)7/h3-15,21,27H,16-20H2,1-2H3,(H,30,33)(H,31,34);(H,6,7)
InChIKeyTXZIOOHCLQPAGS-UHFFFAOYSA-N
XLogP6.09
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.62
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-N-(1-benzylpiperidin-4-yl)-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-N-(1-benzylpiperidin-4-yl)-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid (CID 44530506) is 1-N-(1-benzylpiperidin-4-yl)-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-N-(1-benzylpiperidin-4-yl)-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-N-(1-benzylpiperidin-4-yl)-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid is CC(C)c1ccc(NC(=O)c2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-N-(1-benzylpiperidin-4-yl)-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is TXZIOOHCLQPAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O2.C2HF3O2/c1-21(2)23-12-14-26(15-13-23)30-28(33)24-8-10-25(11-9-24)29(34)31-27-16-18-32(19-17-27)20-22-6-4-3-5-7-22;3-2(4,5)1(6)7/h3-15,21,27H,16-20H2,1-2H3,(H,30,33)(H,31,34);(H,6,7).
What are the key properties of 1-N-(1-benzylpiperidin-4-yl)-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid?
1-N-(1-benzylpiperidin-4-yl)-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 569.62 g/mol, XLogP of 6.09, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1-benzylpiperidin-4-yl)-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44530506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).