4-N-(4-cyanophenyl)-1-N-[(2-fluorophenyl)methyl]cyclohexane-1,4-dicarboxamide

C22H22FN3O2 — CID 109148405

IUPAC4-N-(4-cyanophenyl)-1-N-[(2-fluorophenyl)methyl]cyclohexane-1,4-dicarboxamide
SMILESN#Cc1ccc(NC(=O)C2CCC(C(=O)NCc3ccccc3F)CC2)cc1
InChIInChI=1S/C22H22FN3O2/c23-20-4-2-1-3-18(20)14-25-21(27)16-7-9-17(10-8-16)22(28)26-19-11-5-15(13-24)6-12-19/h1-6,11-12,16-17H,7-10,14H2,(H,25,27)(H,26,28)
InChIKeyPEGCHIDDGQYDGC-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.76
Rot. Bonds5

About 4-N-(4-cyanophenyl)-1-N-[(2-fluorophenyl)methyl]cyclohexane-1,4-dicarboxamide

4-N-(4-cyanophenyl)-1-N-[(2-fluorophenyl)methyl]cyclohexane-1,4-dicarboxamide (PubChem CID 109148405) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is 4-N-(4-cyanophenyl)-1-N-[(2-fluorophenyl)methyl]cyclohexane-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-(4-cyanophenyl)-1-N-[(2-fluorophenyl)methyl]cyclohexane-1,4-dicarboxamide
PubChem CID109148405
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC Name4-N-(4-cyanophenyl)-1-N-[(2-fluorophenyl)methyl]cyclohexane-1,4-dicarboxamide
SMILESN#Cc1ccc(NC(=O)C2CCC(C(=O)NCc3ccccc3F)CC2)cc1
InChIInChI=1S/C22H22FN3O2/c23-20-4-2-1-3-18(20)14-25-21(27)16-7-9-17(10-8-16)22(28)26-19-11-5-15(13-24)6-12-19/h1-6,11-12,16-17H,7-10,14H2,(H,25,27)(H,26,28)
InChIKeyPEGCHIDDGQYDGC-UHFFFAOYSA-N
XLogP3.76
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-N-(4-chlorophenyl)-1-N-[(2-fluorophenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109148389
4-N-(2-cyanophenyl)-1-N-[(2-fluorophenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109148403
4-N-(3-cyanophenyl)-1-N-[2-(2-fluorophenyl)ethyl]cyclohexane-1,4-dicarboxamide
CID 109149090
4-N-(3-fluorophenyl)-1-N-[(2-fluorophenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109148399
4-N-(3,5-dimethylphenyl)-1-N-[(2-fluorophenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109148377
1-(4-cyanophenyl)sulfonyl-N-[(2-fluorophenyl)methyl]piperidine-4-carboxamide
CID 9087861
1-N'-(4-cyanophenyl)-1-N-[(2-fluorophenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975769
4-N-(2-ethylphenyl)-1-N-[(2-fluorophenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109148380
1-N-(3-cyanophenyl)-2-N-[(2-fluorophenyl)methyl]cyclopropane-1,2-dicarboxamide
CID 109136011
N-[(2-fluorophenyl)methyl]-4-(hydroxymethyl)cyclohexane-1-carboxamide
CID 115151204
4-N-cyclopropyl-1-N-[(2-fluorophenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109144675
4-N-(4-cyanophenyl)-1-N-[2-(4-fluorophenyl)ethyl]cyclohexane-1,4-dicarboxamide
CID 109149126

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-cyanophenyl)-1-N-[(2-fluorophenyl)methyl]cyclohexane-1,4-dicarboxamide?
The IUPAC name of 4-N-(4-cyanophenyl)-1-N-[(2-fluorophenyl)methyl]cyclohexane-1,4-dicarboxamide (CID 109148405) is 4-N-(4-cyanophenyl)-1-N-[(2-fluorophenyl)methyl]cyclohexane-1,4-dicarboxamide.
What is the SMILES notation for 4-N-(4-cyanophenyl)-1-N-[(2-fluorophenyl)methyl]cyclohexane-1,4-dicarboxamide?
The canonical SMILES for 4-N-(4-cyanophenyl)-1-N-[(2-fluorophenyl)methyl]cyclohexane-1,4-dicarboxamide is N#Cc1ccc(NC(=O)C2CCC(C(=O)NCc3ccccc3F)CC2)cc1.
What is the InChIKey of 4-N-(4-cyanophenyl)-1-N-[(2-fluorophenyl)methyl]cyclohexane-1,4-dicarboxamide?
The InChIKey is PEGCHIDDGQYDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2/c23-20-4-2-1-3-18(20)14-25-21(27)16-7-9-17(10-8-16)22(28)26-19-11-5-15(13-24)6-12-19/h1-6,11-12,16-17H,7-10,14H2,(H,25,27)(H,26,28).
What are the key properties of 4-N-(4-cyanophenyl)-1-N-[(2-fluorophenyl)methyl]cyclohexane-1,4-dicarboxamide?
4-N-(4-cyanophenyl)-1-N-[(2-fluorophenyl)methyl]cyclohexane-1,4-dicarboxamide has a molecular weight of 379.44 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-cyanophenyl)-1-N-[(2-fluorophenyl)methyl]cyclohexane-1,4-dicarboxamide is sourced from PubChem (CID 109148405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).