2-(N-[2-(4-cyanoanilino)acetyl]-3-fluoroanilino)-N-cyclohexyl-2-(2-methylphenyl)acetamide

C30H31FN4O2 — CID 56645961

IUPAC2-(N-[2-(4-cyanoanilino)acetyl]-3-fluoroanilino)-N-cyclohexyl-2-(2-methylphenyl)acetamide
SMILESCc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)CNc1ccc(C#N)cc1)c1cccc(F)c1
InChIInChI=1S/C30H31FN4O2/c1-21-8-5-6-13-27(21)29(30(37)34-25-10-3-2-4-11-25)35(26-12-7-9-23(31)18-26)28(36)20-33-24-16-14-22(19-32)15-17-24/h5-9,12-18,25,29,33H,2-4,10-11,20H2,1H3,(H,34,37)
InChIKeyAATMNHPDEZNXEK-UHFFFAOYSA-N
MW498.60 g/mol
LogP5.64
Rot. Bonds8

About 2-(N-[2-(4-cyanoanilino)acetyl]-3-fluoroanilino)-N-cyclohexyl-2-(2-methylphenyl)acetamide

2-(N-[2-(4-cyanoanilino)acetyl]-3-fluoroanilino)-N-cyclohexyl-2-(2-methylphenyl)acetamide (PubChem CID 56645961) has the molecular formula C30H31FN4O2 and a molecular weight of 498.60 g/mol. Its IUPAC name is 2-(N-[2-(4-cyanoanilino)acetyl]-3-fluoroanilino)-N-cyclohexyl-2-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(N-[2-(4-cyanoanilino)acetyl]-3-fluoroanilino)-N-cyclohexyl-2-(2-methylphenyl)acetamide
PubChem CID56645961
Molecular FormulaC30H31FN4O2
Molecular Weight498.60 g/mol
Exact Mass498.24
IUPAC Name2-(N-[2-(4-cyanoanilino)acetyl]-3-fluoroanilino)-N-cyclohexyl-2-(2-methylphenyl)acetamide
SMILESCc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)CNc1ccc(C#N)cc1)c1cccc(F)c1
InChIInChI=1S/C30H31FN4O2/c1-21-8-5-6-13-27(21)29(30(37)34-25-10-3-2-4-11-25)35(26-12-7-9-23(31)18-26)28(36)20-33-24-16-14-22(19-32)15-17-24/h5-9,12-18,25,29,33H,2-4,10-11,20H2,1H3,(H,34,37)
InChIKeyAATMNHPDEZNXEK-UHFFFAOYSA-N
XLogP5.64
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.60
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(4-cyanoanilino)acetyl]-3-fluoroanilino)-N-cyclohexyl-2-(2-methylphenyl)acetamide?
The IUPAC name of 2-(N-[2-(4-cyanoanilino)acetyl]-3-fluoroanilino)-N-cyclohexyl-2-(2-methylphenyl)acetamide (CID 56645961) is 2-(N-[2-(4-cyanoanilino)acetyl]-3-fluoroanilino)-N-cyclohexyl-2-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-(N-[2-(4-cyanoanilino)acetyl]-3-fluoroanilino)-N-cyclohexyl-2-(2-methylphenyl)acetamide?
The canonical SMILES for 2-(N-[2-(4-cyanoanilino)acetyl]-3-fluoroanilino)-N-cyclohexyl-2-(2-methylphenyl)acetamide is Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)CNc1ccc(C#N)cc1)c1cccc(F)c1.
What is the InChIKey of 2-(N-[2-(4-cyanoanilino)acetyl]-3-fluoroanilino)-N-cyclohexyl-2-(2-methylphenyl)acetamide?
The InChIKey is AATMNHPDEZNXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O2/c1-21-8-5-6-13-27(21)29(30(37)34-25-10-3-2-4-11-25)35(26-12-7-9-23(31)18-26)28(36)20-33-24-16-14-22(19-32)15-17-24/h5-9,12-18,25,29,33H,2-4,10-11,20H2,1H3,(H,34,37).
What are the key properties of 2-(N-[2-(4-cyanoanilino)acetyl]-3-fluoroanilino)-N-cyclohexyl-2-(2-methylphenyl)acetamide?
2-(N-[2-(4-cyanoanilino)acetyl]-3-fluoroanilino)-N-cyclohexyl-2-(2-methylphenyl)acetamide has a molecular weight of 498.60 g/mol, XLogP of 5.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[2-(4-cyanoanilino)acetyl]-3-fluoroanilino)-N-cyclohexyl-2-(2-methylphenyl)acetamide is sourced from PubChem (CID 56645961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).