(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(4-fluoro-2-methylphenyl)pyrrolidine-3-carboxamide

C26H36FN5O2 — CID 121346235

IUPAC(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(4-fluoro-2-methylphenyl)pyrrolidine-3-carboxamide
SMILESCC(=O)N1C[C@H](C(=O)Nc2ccc(F)cc2C)[C@@H](c2nnc(CCCC(C)(C)C)n2C2CC2)C1
InChIInChI=1S/C26H36FN5O2/c1-16-13-18(27)8-11-22(16)28-25(34)21-15-31(17(2)33)14-20(21)24-30-29-23(32(24)19-9-10-19)7-6-12-26(3,4)5/h8,11,13,19-21H,6-7,9-10,12,14-15H2,1-5H3,(H,28,34)/t20-,21-/m0/s1
InChIKeyOAWNNUWGRHGPQG-SFTDATJTSA-N
MW469.61 g/mol
LogP4.63
Rot. Bonds7

About (3R,4R)-1-acetyl-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(4-fluoro-2-methylphenyl)pyrrolidine-3-carboxamide

(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(4-fluoro-2-methylphenyl)pyrrolidine-3-carboxamide (PubChem CID 121346235) has the molecular formula C26H36FN5O2 and a molecular weight of 469.61 g/mol. Its IUPAC name is (3R,4R)-1-acetyl-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(4-fluoro-2-methylphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(4-fluoro-2-methylphenyl)pyrrolidine-3-carboxamide
PubChem CID121346235
Molecular FormulaC26H36FN5O2
Molecular Weight469.61 g/mol
Exact Mass469.29
IUPAC Name(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(4-fluoro-2-methylphenyl)pyrrolidine-3-carboxamide
SMILESCC(=O)N1C[C@H](C(=O)Nc2ccc(F)cc2C)[C@@H](c2nnc(CCCC(C)(C)C)n2C2CC2)C1
InChIInChI=1S/C26H36FN5O2/c1-16-13-18(27)8-11-22(16)28-25(34)21-15-31(17(2)33)14-20(21)24-30-29-23(32(24)19-9-10-19)7-6-12-26(3,4)5/h8,11,13,19-21H,6-7,9-10,12,14-15H2,1-5H3,(H,28,34)/t20-,21-/m0/s1
InChIKeyOAWNNUWGRHGPQG-SFTDATJTSA-N
XLogP4.63
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-acetyl-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(4-fluoro-2-methylphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-1-acetyl-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(4-fluoro-2-methylphenyl)pyrrolidine-3-carboxamide (CID 121346235) is (3R,4R)-1-acetyl-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(4-fluoro-2-methylphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-1-acetyl-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(4-fluoro-2-methylphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-1-acetyl-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(4-fluoro-2-methylphenyl)pyrrolidine-3-carboxamide is CC(=O)N1C[C@H](C(=O)Nc2ccc(F)cc2C)[C@@H](c2nnc(CCCC(C)(C)C)n2C2CC2)C1.
What is the InChIKey of (3R,4R)-1-acetyl-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(4-fluoro-2-methylphenyl)pyrrolidine-3-carboxamide?
The InChIKey is OAWNNUWGRHGPQG-SFTDATJTSA-N. The full InChI is InChI=1S/C26H36FN5O2/c1-16-13-18(27)8-11-22(16)28-25(34)21-15-31(17(2)33)14-20(21)24-30-29-23(32(24)19-9-10-19)7-6-12-26(3,4)5/h8,11,13,19-21H,6-7,9-10,12,14-15H2,1-5H3,(H,28,34)/t20-,21-/m0/s1.
What are the key properties of (3R,4R)-1-acetyl-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(4-fluoro-2-methylphenyl)pyrrolidine-3-carboxamide?
(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(4-fluoro-2-methylphenyl)pyrrolidine-3-carboxamide has a molecular weight of 469.61 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-acetyl-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(4-fluoro-2-methylphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 121346235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).