3-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-5-formyl-1,3,5-trimethylcyclohexane-1-carboxamide

C26H30N2O3 — CID 89204003

IUPAC3-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-5-formyl-1,3,5-trimethylcyclohexane-1-carboxamide
SMILESCC1(C=O)CC(C)(C(N)=O)CC(C)(C2=N[C@@H](c3ccccc3)[C@H](c3ccccc3)O2)C1
InChIInChI=1S/C26H30N2O3/c1-24(17-29)14-25(2,22(27)30)16-26(3,15-24)23-28-20(18-10-6-4-7-11-18)21(31-23)19-12-8-5-9-13-19/h4-13,17,20-21H,14-16H2,1-3H3,(H2,27,30)/t20-,21-,24?,25?,26?/m0/s1
InChIKeyYLICMXLRJYMDMN-QIJXJBLDSA-N
MW418.54 g/mol
LogP4.78
Rot. Bonds5

About 3-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-5-formyl-1,3,5-trimethylcyclohexane-1-carboxamide

3-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-5-formyl-1,3,5-trimethylcyclohexane-1-carboxamide (PubChem CID 89204003) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 3-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-5-formyl-1,3,5-trimethylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name3-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-5-formyl-1,3,5-trimethylcyclohexane-1-carboxamide
PubChem CID89204003
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name3-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-5-formyl-1,3,5-trimethylcyclohexane-1-carboxamide
SMILESCC1(C=O)CC(C)(C(N)=O)CC(C)(C2=N[C@@H](c3ccccc3)[C@H](c3ccccc3)O2)C1
InChIInChI=1S/C26H30N2O3/c1-24(17-29)14-25(2,22(27)30)16-26(3,15-24)23-28-20(18-10-6-4-7-11-18)21(31-23)19-12-8-5-9-13-19/h4-13,17,20-21H,14-16H2,1-3H3,(H2,27,30)/t20-,21-,24?,25?,26?/m0/s1
InChIKeyYLICMXLRJYMDMN-QIJXJBLDSA-N
XLogP4.78
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-5-formyl-1,3,5-trimethylcyclohexane-1-carboxamide?
The IUPAC name of 3-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-5-formyl-1,3,5-trimethylcyclohexane-1-carboxamide (CID 89204003) is 3-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-5-formyl-1,3,5-trimethylcyclohexane-1-carboxamide.
What is the SMILES notation for 3-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-5-formyl-1,3,5-trimethylcyclohexane-1-carboxamide?
The canonical SMILES for 3-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-5-formyl-1,3,5-trimethylcyclohexane-1-carboxamide is CC1(C=O)CC(C)(C(N)=O)CC(C)(C2=N[C@@H](c3ccccc3)[C@H](c3ccccc3)O2)C1.
What is the InChIKey of 3-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-5-formyl-1,3,5-trimethylcyclohexane-1-carboxamide?
The InChIKey is YLICMXLRJYMDMN-QIJXJBLDSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-24(17-29)14-25(2,22(27)30)16-26(3,15-24)23-28-20(18-10-6-4-7-11-18)21(31-23)19-12-8-5-9-13-19/h4-13,17,20-21H,14-16H2,1-3H3,(H2,27,30)/t20-,21-,24?,25?,26?/m0/s1.
What are the key properties of 3-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-5-formyl-1,3,5-trimethylcyclohexane-1-carboxamide?
3-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-5-formyl-1,3,5-trimethylcyclohexane-1-carboxamide has a molecular weight of 418.54 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-5-formyl-1,3,5-trimethylcyclohexane-1-carboxamide is sourced from PubChem (CID 89204003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).