N-[(1R,2R,5S)-2-hydroxy-5-(5-phenyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclohexyl]-2-phenoxyacetamide

C25H30N4O3 — CID 171158927

IUPACN-[(1R,2R,5S)-2-hydroxy-5-(5-phenyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclohexyl]-2-phenoxyacetamide
SMILESCC(C)n1nc(-c2ccccc2)nc1[C@H]1CC[C@@H](O)[C@H](NC(=O)COc2ccccc2)C1
InChIInChI=1S/C25H30N4O3/c1-17(2)29-25(27-24(28-29)18-9-5-3-6-10-18)19-13-14-22(30)21(15-19)26-23(31)16-32-20-11-7-4-8-12-20/h3-12,17,19,21-22,30H,13-16H2,1-2H3,(H,26,31)/t19-,21+,22+/m0/s1
InChIKeyQRQOJBJICCAMDB-KSEOMHKRSA-N
MW434.54 g/mol
LogP3.72
Rot. Bonds7

About N-[(1R,2R,5S)-2-hydroxy-5-(5-phenyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclohexyl]-2-phenoxyacetamide

N-[(1R,2R,5S)-2-hydroxy-5-(5-phenyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclohexyl]-2-phenoxyacetamide (PubChem CID 171158927) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is N-[(1R,2R,5S)-2-hydroxy-5-(5-phenyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclohexyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[(1R,2R,5S)-2-hydroxy-5-(5-phenyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclohexyl]-2-phenoxyacetamide
PubChem CID171158927
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC NameN-[(1R,2R,5S)-2-hydroxy-5-(5-phenyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclohexyl]-2-phenoxyacetamide
SMILESCC(C)n1nc(-c2ccccc2)nc1[C@H]1CC[C@@H](O)[C@H](NC(=O)COc2ccccc2)C1
InChIInChI=1S/C25H30N4O3/c1-17(2)29-25(27-24(28-29)18-9-5-3-6-10-18)19-13-14-22(30)21(15-19)26-23(31)16-32-20-11-7-4-8-12-20/h3-12,17,19,21-22,30H,13-16H2,1-2H3,(H,26,31)/t19-,21+,22+/m0/s1
InChIKeyQRQOJBJICCAMDB-KSEOMHKRSA-N
XLogP3.72
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,5S)-2-hydroxy-5-(5-phenyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclohexyl]-2-phenoxyacetamide?
The IUPAC name of N-[(1R,2R,5S)-2-hydroxy-5-(5-phenyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclohexyl]-2-phenoxyacetamide (CID 171158927) is N-[(1R,2R,5S)-2-hydroxy-5-(5-phenyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclohexyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[(1R,2R,5S)-2-hydroxy-5-(5-phenyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclohexyl]-2-phenoxyacetamide?
The canonical SMILES for N-[(1R,2R,5S)-2-hydroxy-5-(5-phenyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclohexyl]-2-phenoxyacetamide is CC(C)n1nc(-c2ccccc2)nc1[C@H]1CC[C@@H](O)[C@H](NC(=O)COc2ccccc2)C1.
What is the InChIKey of N-[(1R,2R,5S)-2-hydroxy-5-(5-phenyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclohexyl]-2-phenoxyacetamide?
The InChIKey is QRQOJBJICCAMDB-KSEOMHKRSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-17(2)29-25(27-24(28-29)18-9-5-3-6-10-18)19-13-14-22(30)21(15-19)26-23(31)16-32-20-11-7-4-8-12-20/h3-12,17,19,21-22,30H,13-16H2,1-2H3,(H,26,31)/t19-,21+,22+/m0/s1.
What are the key properties of N-[(1R,2R,5S)-2-hydroxy-5-(5-phenyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclohexyl]-2-phenoxyacetamide?
N-[(1R,2R,5S)-2-hydroxy-5-(5-phenyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclohexyl]-2-phenoxyacetamide has a molecular weight of 434.54 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,5S)-2-hydroxy-5-(5-phenyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclohexyl]-2-phenoxyacetamide is sourced from PubChem (CID 171158927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).