2-cyclohexyl-1-[(3R)-3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-1-yl]ethanone

C18H28N4O — CID 164632134

IUPAC2-cyclohexyl-1-[(3R)-3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-1-yl]ethanone
SMILESO=C(CC1CCCCC1)N1CC[C@H](Cc2nc(C3CC3)n[nH]2)C1
InChIInChI=1S/C18H28N4O/c23-17(11-13-4-2-1-3-5-13)22-9-8-14(12-22)10-16-19-18(21-20-16)15-6-7-15/h13-15H,1-12H2,(H,19,20,21)/t14-/m1/s1
InChIKeyCZPFHWGOZVJVNK-CQSZACIVSA-N
MW316.45 g/mol
LogP3.04
Rot. Bonds5

About 2-cyclohexyl-1-[(3R)-3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-1-yl]ethanone

2-cyclohexyl-1-[(3R)-3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-1-yl]ethanone (PubChem CID 164632134) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is 2-cyclohexyl-1-[(3R)-3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-cyclohexyl-1-[(3R)-3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-1-yl]ethanone
PubChem CID164632134
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name2-cyclohexyl-1-[(3R)-3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-1-yl]ethanone
SMILESO=C(CC1CCCCC1)N1CC[C@H](Cc2nc(C3CC3)n[nH]2)C1
InChIInChI=1S/C18H28N4O/c23-17(11-13-4-2-1-3-5-13)22-9-8-14(12-22)10-16-19-18(21-20-16)15-6-7-15/h13-15H,1-12H2,(H,19,20,21)/t14-/m1/s1
InChIKeyCZPFHWGOZVJVNK-CQSZACIVSA-N
XLogP3.04
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1-[(3R)-3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-cyclohexyl-1-[(3R)-3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-1-yl]ethanone (CID 164632134) is 2-cyclohexyl-1-[(3R)-3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-cyclohexyl-1-[(3R)-3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-cyclohexyl-1-[(3R)-3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-1-yl]ethanone is O=C(CC1CCCCC1)N1CC[C@H](Cc2nc(C3CC3)n[nH]2)C1.
What is the InChIKey of 2-cyclohexyl-1-[(3R)-3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is CZPFHWGOZVJVNK-CQSZACIVSA-N. The full InChI is InChI=1S/C18H28N4O/c23-17(11-13-4-2-1-3-5-13)22-9-8-14(12-22)10-16-19-18(21-20-16)15-6-7-15/h13-15H,1-12H2,(H,19,20,21)/t14-/m1/s1.
What are the key properties of 2-cyclohexyl-1-[(3R)-3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-1-yl]ethanone?
2-cyclohexyl-1-[(3R)-3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 316.45 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1-[(3R)-3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 164632134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).