4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-5-hydroxyhexan-2-one

C27H39N3O2 — CID 153186807

IUPAC4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-5-hydroxyhexan-2-one
SMILESCc1ccc(CC(=O)CC(c2nnc(C3CC(CC(C)C)C3)n2C2CC2)C(C)O)c(C)c1
InChIInChI=1S/C27H39N3O2/c1-16(2)10-20-12-22(13-20)26-28-29-27(30(26)23-8-9-23)25(19(5)31)15-24(32)14-21-7-6-17(3)11-18(21)4/h6-7,11,16,19-20,22-23,25,31H,8-10,12-15H2,1-5H3
InChIKeyWHFZBZXXQQSOCZ-UHFFFAOYSA-N
MW437.63 g/mol
LogP5.44
Rot. Bonds10

About 4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-5-hydroxyhexan-2-one

4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-5-hydroxyhexan-2-one (PubChem CID 153186807) has the molecular formula C27H39N3O2 and a molecular weight of 437.63 g/mol. Its IUPAC name is 4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-5-hydroxyhexan-2-one.

Molecular Properties

Compound Name4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-5-hydroxyhexan-2-one
PubChem CID153186807
Molecular FormulaC27H39N3O2
Molecular Weight437.63 g/mol
Exact Mass437.30
IUPAC Name4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-5-hydroxyhexan-2-one
SMILESCc1ccc(CC(=O)CC(c2nnc(C3CC(CC(C)C)C3)n2C2CC2)C(C)O)c(C)c1
InChIInChI=1S/C27H39N3O2/c1-16(2)10-20-12-22(13-20)26-28-29-27(30(26)23-8-9-23)25(19(5)31)15-24(32)14-21-7-6-17(3)11-18(21)4/h6-7,11,16,19-20,22-23,25,31H,8-10,12-15H2,1-5H3
InChIKeyWHFZBZXXQQSOCZ-UHFFFAOYSA-N
XLogP5.44
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.63
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-6,6,6-trifluorohexan-2-one
CID 149244199
4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-5-(1,3-oxazol-2-yl)pentan-2-one
CID 159578325
1-[(1S,2S,4R)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-4-hydroxycyclopentyl]-2-(2,4-dimethylphenyl)ethanone
CID 162088307
trans-(3S,4S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-4-[2-(2,4-dimethylphenyl)acetyl]cyclopentan-1-one
CID 158233778
3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)pentanamide
CID 144615338
1-[(3R,4R)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-propan-2-ylpyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone
CID 157385969
3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxy-2-methylpentanehydrazide
CID 90130916
(3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-3-propan-2-yloxypropanamide
CID 121346008
(3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide
CID 121345980
(3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-3-(3-hydroxycyclobutyl)propanamide
CID 121345726
1-[(3R,4R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-4-[2-(2,4-dimethylphenyl)acetyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one;hydrochloride
CID 158116224
(2R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-2-ethyl-6-methoxyhexanamide
CID 144615289

Frequently Asked Questions

What is the IUPAC name of 4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-5-hydroxyhexan-2-one?
The IUPAC name of 4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-5-hydroxyhexan-2-one (CID 153186807) is 4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-5-hydroxyhexan-2-one.
What is the SMILES notation for 4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-5-hydroxyhexan-2-one?
The canonical SMILES for 4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-5-hydroxyhexan-2-one is Cc1ccc(CC(=O)CC(c2nnc(C3CC(CC(C)C)C3)n2C2CC2)C(C)O)c(C)c1.
What is the InChIKey of 4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-5-hydroxyhexan-2-one?
The InChIKey is WHFZBZXXQQSOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O2/c1-16(2)10-20-12-22(13-20)26-28-29-27(30(26)23-8-9-23)25(19(5)31)15-24(32)14-21-7-6-17(3)11-18(21)4/h6-7,11,16,19-20,22-23,25,31H,8-10,12-15H2,1-5H3.
What are the key properties of 4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-5-hydroxyhexan-2-one?
4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-5-hydroxyhexan-2-one has a molecular weight of 437.63 g/mol, XLogP of 5.44, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-5-hydroxyhexan-2-one is sourced from PubChem (CID 153186807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).