1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-(4-propan-2-ylcyclohexyl)-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone

C30H42N4O2 — CID 160844360

IUPAC1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-(4-propan-2-ylcyclohexyl)-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone
SMILESCC(=O)N1C[C@H](C(=O)Cc2ccc(C)cc2C)[C@@H](c2nnc(C3CCC(C(C)C)CC3)n2C2CC2)C1
InChIInChI=1S/C30H42N4O2/c1-18(2)22-8-10-23(11-9-22)29-31-32-30(34(29)25-12-13-25)27-17-33(21(5)35)16-26(27)28(36)15-24-7-6-19(3)14-20(24)4/h6-7,14,18,22-23,25-27H,8-13,15-17H2,1-5H3/t22?,23?,26-,27-/m0/s1
InChIKeySILHSKAEQQTDMZ-LYHBZKKCSA-N
MW490.69 g/mol
LogP5.53
Rot. Bonds7

About 1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-(4-propan-2-ylcyclohexyl)-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone

1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-(4-propan-2-ylcyclohexyl)-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone (PubChem CID 160844360) has the molecular formula C30H42N4O2 and a molecular weight of 490.69 g/mol. Its IUPAC name is 1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-(4-propan-2-ylcyclohexyl)-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone.

Molecular Properties

Compound Name1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-(4-propan-2-ylcyclohexyl)-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone
PubChem CID160844360
Molecular FormulaC30H42N4O2
Molecular Weight490.69 g/mol
Exact Mass490.33
IUPAC Name1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-(4-propan-2-ylcyclohexyl)-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone
SMILESCC(=O)N1C[C@H](C(=O)Cc2ccc(C)cc2C)[C@@H](c2nnc(C3CCC(C(C)C)CC3)n2C2CC2)C1
InChIInChI=1S/C30H42N4O2/c1-18(2)22-8-10-23(11-9-22)29-31-32-30(34(29)25-12-13-25)27-17-33(21(5)35)16-26(27)28(36)15-24-7-6-19(3)14-20(24)4/h6-7,14,18,22-23,25-27H,8-13,15-17H2,1-5H3/t22?,23?,26-,27-/m0/s1
InChIKeySILHSKAEQQTDMZ-LYHBZKKCSA-N
XLogP5.53
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.69
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-(4-propan-2-ylcyclohexyl)-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-(4-propan-2-ylcyclohexyl)-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone?
The IUPAC name of 1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-(4-propan-2-ylcyclohexyl)-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone (CID 160844360) is 1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-(4-propan-2-ylcyclohexyl)-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone.
What is the SMILES notation for 1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-(4-propan-2-ylcyclohexyl)-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone?
The canonical SMILES for 1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-(4-propan-2-ylcyclohexyl)-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone is CC(=O)N1C[C@H](C(=O)Cc2ccc(C)cc2C)[C@@H](c2nnc(C3CCC(C(C)C)CC3)n2C2CC2)C1.
What is the InChIKey of 1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-(4-propan-2-ylcyclohexyl)-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone?
The InChIKey is SILHSKAEQQTDMZ-LYHBZKKCSA-N. The full InChI is InChI=1S/C30H42N4O2/c1-18(2)22-8-10-23(11-9-22)29-31-32-30(34(29)25-12-13-25)27-17-33(21(5)35)16-26(27)28(36)15-24-7-6-19(3)14-20(24)4/h6-7,14,18,22-23,25-27H,8-13,15-17H2,1-5H3/t22?,23?,26-,27-/m0/s1.
What are the key properties of 1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-(4-propan-2-ylcyclohexyl)-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone?
1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-(4-propan-2-ylcyclohexyl)-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone has a molecular weight of 490.69 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-(4-propan-2-ylcyclohexyl)-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone is sourced from PubChem (CID 160844360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).