(4S)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-6-hydroxy-6-methylheptan-2-one

C28H43N3O2 — CID 158253689

IUPAC(4S)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-6-hydroxy-6-methylheptan-2-one
SMILESCc1ccc(CC(=O)C[C@H](CC(C)(C)O)c2nnc(CCCC(C)(C)C)n2C2CC2)c(C)c1
InChIInChI=1S/C28H43N3O2/c1-19-10-11-21(20(2)15-19)16-24(32)17-22(18-28(6,7)33)26-30-29-25(31(26)23-12-13-23)9-8-14-27(3,4)5/h10-11,15,22-23,33H,8-9,12-14,16-18H2,1-7H3/t22-/m1/s1
InChIKeyGHADXEHBBPAHBZ-JOCHJYFZSA-N
MW453.67 g/mol
LogP6.05
Rot. Bonds11

About (4S)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-6-hydroxy-6-methylheptan-2-one

(4S)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-6-hydroxy-6-methylheptan-2-one (PubChem CID 158253689) has the molecular formula C28H43N3O2 and a molecular weight of 453.67 g/mol. Its IUPAC name is (4S)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-6-hydroxy-6-methylheptan-2-one.

Molecular Properties

Compound Name(4S)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-6-hydroxy-6-methylheptan-2-one
PubChem CID158253689
Molecular FormulaC28H43N3O2
Molecular Weight453.67 g/mol
Exact Mass453.34
IUPAC Name(4S)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-6-hydroxy-6-methylheptan-2-one
SMILESCc1ccc(CC(=O)C[C@H](CC(C)(C)O)c2nnc(CCCC(C)(C)C)n2C2CC2)c(C)c1
InChIInChI=1S/C28H43N3O2/c1-19-10-11-21(20(2)15-19)16-24(32)17-22(18-28(6,7)33)26-30-29-25(31(26)23-12-13-23)9-8-14-27(3,4)5/h10-11,15,22-23,33H,8-9,12-14,16-18H2,1-7H3/t22-/m1/s1
InChIKeyGHADXEHBBPAHBZ-JOCHJYFZSA-N
XLogP6.05
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.67
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)hept-6-en-2-one
CID 160590161
N-[3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-6-(2,4-dimethylphenyl)-5-oxohexyl]acetamide
CID 157057404
4-[4-cyclopropyl-5-(3,3-dimethylbutyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one
CID 153101298
(3R)-3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide
CID 121345936
3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)hept-6-enamide
CID 144615400
(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
1-[(3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone
CID 161129310
4-[4-cyclopropyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one
CID 121340447
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
(2S,3S)-2-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-1-methyl-6-oxopiperidine-3-carboxamide
CID 121345932
4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-5-hydroxyhexan-2-one
CID 153186807
(4S)-4-[4-cyclopropyl-5-[5-(2-methylpropyl)-1,2-oxazol-3-yl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-4-propan-2-yloxybutan-2-one
CID 158522106

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-6-hydroxy-6-methylheptan-2-one?
The IUPAC name of (4S)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-6-hydroxy-6-methylheptan-2-one (CID 158253689) is (4S)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-6-hydroxy-6-methylheptan-2-one.
What is the SMILES notation for (4S)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-6-hydroxy-6-methylheptan-2-one?
The canonical SMILES for (4S)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-6-hydroxy-6-methylheptan-2-one is Cc1ccc(CC(=O)C[C@H](CC(C)(C)O)c2nnc(CCCC(C)(C)C)n2C2CC2)c(C)c1.
What is the InChIKey of (4S)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-6-hydroxy-6-methylheptan-2-one?
The InChIKey is GHADXEHBBPAHBZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H43N3O2/c1-19-10-11-21(20(2)15-19)16-24(32)17-22(18-28(6,7)33)26-30-29-25(31(26)23-12-13-23)9-8-14-27(3,4)5/h10-11,15,22-23,33H,8-9,12-14,16-18H2,1-7H3/t22-/m1/s1.
What are the key properties of (4S)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-6-hydroxy-6-methylheptan-2-one?
(4S)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-6-hydroxy-6-methylheptan-2-one has a molecular weight of 453.67 g/mol, XLogP of 6.05, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-6-hydroxy-6-methylheptan-2-one is sourced from PubChem (CID 158253689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).