1-N-[1-(cyclohexylmethyl)piperidin-4-yl]-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid

C31H40F3N3O4 — CID 44530502

IUPAC1-N-[1-(cyclohexylmethyl)piperidin-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/C29H39N3O2.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/h8-15,21-22,27H,3-7,16-20H2,1-2H3,(H,30,33)(H,31,34);(H,6,7)
InChIKeyFLYOGKPZVBZKON-UHFFFAOYSA-N
MW575.67 g/mol
LogP6.47
Rot. Bonds7

About 1-N-[1-(cyclohexylmethyl)piperidin-4-yl]-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid

1-N-[1-(cyclohexylmethyl)piperidin-4-yl]-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44530502) has the molecular formula C31H40F3N3O4 and a molecular weight of 575.67 g/mol. Its IUPAC name is 1-N-[1-(cyclohexylmethyl)piperidin-4-yl]-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-N-[1-(cyclohexylmethyl)piperidin-4-yl]-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid
PubChem CID44530502
Molecular FormulaC31H40F3N3O4
Molecular Weight575.67 g/mol
Exact Mass575.30
IUPAC Name1-N-[1-(cyclohexylmethyl)piperidin-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/C29H39N3O2.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/h8-15,21-22,27H,3-7,16-20H2,1-2H3,(H,30,33)(H,31,34);(H,6,7)
InChIKeyFLYOGKPZVBZKON-UHFFFAOYSA-N
XLogP6.47
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.67
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-N-[1-(cyclohexylmethyl)piperidin-4-yl]-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-N-[1-(cyclohexylmethyl)piperidin-4-yl]-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid (CID 44530502) is 1-N-[1-(cyclohexylmethyl)piperidin-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-(cyclohexylmethyl)piperidin-4-yl]-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-N-[1-(cyclohexylmethyl)piperidin-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-(cyclohexylmethyl)piperidin-4-yl]-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is FLYOGKPZVBZKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O2.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/h8-15,21-22,27H,3-7,16-20H2,1-2H3,(H,30,33)(H,31,34);(H,6,7).
What are the key properties of 1-N-[1-(cyclohexylmethyl)piperidin-4-yl]-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid?
1-N-[1-(cyclohexylmethyl)piperidin-4-yl]-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 575.67 g/mol, XLogP of 6.47, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[1-(cyclohexylmethyl)piperidin-4-yl]-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44530502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).