1-N-[1-(cyclohexylmethyl)piperidin-4-yl]-4-N-(3-fluorophenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid

C28H33F4N3O4 — CID 44530494

IUPAC1-N-[1-(cyclohexylmethyl)piperidin-4-yl]-4-N-(3-fluorophenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cccc(F)c1)c1ccc(C(=O)NC2CCN(CC3CCCCC3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H32FN3O2.C2HF3O2/c27-22-7-4-8-24(17-22)29-26(32)21-11-9-20(10-12-21)25(31)28-23-13-15-30(16-14-23)18-19-5-2-1-3-6-19;3-2(4,5)1(6)7/h4,7-12,17,19,23H,1-3,5-6,13-16,18H2,(H,28,31)(H,29,32);(H,6,7)
InChIKeyPRMWCEKCJYVBJE-UHFFFAOYSA-N
MW551.58 g/mol
LogP5.49
Rot. Bonds6

About 1-N-[1-(cyclohexylmethyl)piperidin-4-yl]-4-N-(3-fluorophenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid

1-N-[1-(cyclohexylmethyl)piperidin-4-yl]-4-N-(3-fluorophenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44530494) has the molecular formula C28H33F4N3O4 and a molecular weight of 551.58 g/mol. Its IUPAC name is 1-N-[1-(cyclohexylmethyl)piperidin-4-yl]-4-N-(3-fluorophenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-N-[1-(cyclohexylmethyl)piperidin-4-yl]-4-N-(3-fluorophenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid
PubChem CID44530494
Molecular FormulaC28H33F4N3O4
Molecular Weight551.58 g/mol
Exact Mass551.24
IUPAC Name1-N-[1-(cyclohexylmethyl)piperidin-4-yl]-4-N-(3-fluorophenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cccc(F)c1)c1ccc(C(=O)NC2CCN(CC3CCCCC3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H32FN3O2.C2HF3O2/c27-22-7-4-8-24(17-22)29-26(32)21-11-9-20(10-12-21)25(31)28-23-13-15-30(16-14-23)18-19-5-2-1-3-6-19;3-2(4,5)1(6)7/h4,7-12,17,19,23H,1-3,5-6,13-16,18H2,(H,28,31)(H,29,32);(H,6,7)
InChIKeyPRMWCEKCJYVBJE-UHFFFAOYSA-N
XLogP5.49
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.58
LogP ≤ 55.49
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-(3-fluorophenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-N-[1-(cyclohexylmethyl)piperidin-4-yl]-4-N-(3-fluorophenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid (CID 44530494) is 1-N-[1-(cyclohexylmethyl)piperidin-4-yl]-4-N-(3-fluorophenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-N-[1-(cyclohexylmethyl)piperidin-4-yl]-4-N-(3-fluorophenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-N-[1-(cyclohexylmethyl)piperidin-4-yl]-4-N-(3-fluorophenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1cccc(F)c1)c1ccc(C(=O)NC2CCN(CC3CCCCC3)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-N-[1-(cyclohexylmethyl)piperidin-4-yl]-4-N-(3-fluorophenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PRMWCEKCJYVBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O2.C2HF3O2/c27-22-7-4-8-24(17-22)29-26(32)21-11-9-20(10-12-21)25(31)28-23-13-15-30(16-14-23)18-19-5-2-1-3-6-19;3-2(4,5)1(6)7/h4,7-12,17,19,23H,1-3,5-6,13-16,18H2,(H,28,31)(H,29,32);(H,6,7).
What are the key properties of 1-N-[1-(cyclohexylmethyl)piperidin-4-yl]-4-N-(3-fluorophenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid?
1-N-[1-(cyclohexylmethyl)piperidin-4-yl]-4-N-(3-fluorophenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 551.58 g/mol, XLogP of 5.49, 6 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-(3-fluorophenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44530494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).