1-N-(3-chlorophenyl)-4-N-(3-methylphenyl)-1-N,4-N-diphenylcyclohexane-1,4-dicarboxamide

C33H31ClN2O2 — CID 59664379

IUPAC1-N-(3-chlorophenyl)-4-N-(3-methylphenyl)-1-N,4-N-diphenylcyclohexane-1,4-dicarboxamide
SMILESCc1cccc(N(C(=O)C2CCC(C(=O)N(c3ccccc3)c3cccc(Cl)c3)CC2)c2ccccc2)c1
InChIInChI=1S/C33H31ClN2O2/c1-24-10-8-16-30(22-24)35(28-12-4-2-5-13-28)32(37)25-18-20-26(21-19-25)33(38)36(29-14-6-3-7-15-29)31-17-9-11-27(34)23-31/h2-17,22-23,25-26H,18-21H2,1H3
InChIKeyHODUUPWHATYREM-UHFFFAOYSA-N
MW523.08 g/mol
LogP8.48
Rot. Bonds6

About 1-N-(3-chlorophenyl)-4-N-(3-methylphenyl)-1-N,4-N-diphenylcyclohexane-1,4-dicarboxamide

1-N-(3-chlorophenyl)-4-N-(3-methylphenyl)-1-N,4-N-diphenylcyclohexane-1,4-dicarboxamide (PubChem CID 59664379) has the molecular formula C33H31ClN2O2 and a molecular weight of 523.08 g/mol. Its IUPAC name is 1-N-(3-chlorophenyl)-4-N-(3-methylphenyl)-1-N,4-N-diphenylcyclohexane-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-(3-chlorophenyl)-4-N-(3-methylphenyl)-1-N,4-N-diphenylcyclohexane-1,4-dicarboxamide
PubChem CID59664379
Molecular FormulaC33H31ClN2O2
Molecular Weight523.08 g/mol
Exact Mass522.21
IUPAC Name1-N-(3-chlorophenyl)-4-N-(3-methylphenyl)-1-N,4-N-diphenylcyclohexane-1,4-dicarboxamide
SMILESCc1cccc(N(C(=O)C2CCC(C(=O)N(c3ccccc3)c3cccc(Cl)c3)CC2)c2ccccc2)c1
InChIInChI=1S/C33H31ClN2O2/c1-24-10-8-16-30(22-24)35(28-12-4-2-5-13-28)32(37)25-18-20-26(21-19-25)33(38)36(29-14-6-3-7-15-29)31-17-9-11-27(34)23-31/h2-17,22-23,25-26H,18-21H2,1H3
InChIKeyHODUUPWHATYREM-UHFFFAOYSA-N
XLogP8.48
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.08
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-N-(3-chlorophenyl)-4-N-(3-methylphenyl)-1-N,4-N-diphenylcyclohexane-1,4-dicarboxamide?
The IUPAC name of 1-N-(3-chlorophenyl)-4-N-(3-methylphenyl)-1-N,4-N-diphenylcyclohexane-1,4-dicarboxamide (CID 59664379) is 1-N-(3-chlorophenyl)-4-N-(3-methylphenyl)-1-N,4-N-diphenylcyclohexane-1,4-dicarboxamide.
What is the SMILES notation for 1-N-(3-chlorophenyl)-4-N-(3-methylphenyl)-1-N,4-N-diphenylcyclohexane-1,4-dicarboxamide?
The canonical SMILES for 1-N-(3-chlorophenyl)-4-N-(3-methylphenyl)-1-N,4-N-diphenylcyclohexane-1,4-dicarboxamide is Cc1cccc(N(C(=O)C2CCC(C(=O)N(c3ccccc3)c3cccc(Cl)c3)CC2)c2ccccc2)c1.
What is the InChIKey of 1-N-(3-chlorophenyl)-4-N-(3-methylphenyl)-1-N,4-N-diphenylcyclohexane-1,4-dicarboxamide?
The InChIKey is HODUUPWHATYREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClN2O2/c1-24-10-8-16-30(22-24)35(28-12-4-2-5-13-28)32(37)25-18-20-26(21-19-25)33(38)36(29-14-6-3-7-15-29)31-17-9-11-27(34)23-31/h2-17,22-23,25-26H,18-21H2,1H3.
What are the key properties of 1-N-(3-chlorophenyl)-4-N-(3-methylphenyl)-1-N,4-N-diphenylcyclohexane-1,4-dicarboxamide?
1-N-(3-chlorophenyl)-4-N-(3-methylphenyl)-1-N,4-N-diphenylcyclohexane-1,4-dicarboxamide has a molecular weight of 523.08 g/mol, XLogP of 8.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-chlorophenyl)-4-N-(3-methylphenyl)-1-N,4-N-diphenylcyclohexane-1,4-dicarboxamide is sourced from PubChem (CID 59664379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).