(2R)-1-[2-[4-[(2-cyanophenoxy)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide

C22H28N6O4 — CID 175466252

IUPAC(2R)-1-[2-[4-[(2-cyanophenoxy)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@H]1CC(O)CN1C(=O)C(n1cc(COc2ccccc2C#N)nn1)C(C)(C)C
InChIInChI=1S/C22H28N6O4/c1-22(2,3)19(21(31)27-12-16(29)9-17(27)20(30)24-4)28-11-15(25-26-28)13-32-18-8-6-5-7-14(18)10-23/h5-8,11,16-17,19,29H,9,12-13H2,1-4H3,(H,24,30)/t16?,17-,19?/m1/s1
InChIKeyHAOQXMDYQHPRLL-TVRKMHQQSA-N
MW440.50 g/mol
LogP1.02
Rot. Bonds6

About (2R)-1-[2-[4-[(2-cyanophenoxy)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide

(2R)-1-[2-[4-[(2-cyanophenoxy)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide (PubChem CID 175466252) has the molecular formula C22H28N6O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is (2R)-1-[2-[4-[(2-cyanophenoxy)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[2-[4-[(2-cyanophenoxy)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
PubChem CID175466252
Molecular FormulaC22H28N6O4
Molecular Weight440.50 g/mol
Exact Mass440.22
IUPAC Name(2R)-1-[2-[4-[(2-cyanophenoxy)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@H]1CC(O)CN1C(=O)C(n1cc(COc2ccccc2C#N)nn1)C(C)(C)C
InChIInChI=1S/C22H28N6O4/c1-22(2,3)19(21(31)27-12-16(29)9-17(27)20(30)24-4)28-11-15(25-26-28)13-32-18-8-6-5-7-14(18)10-23/h5-8,11,16-17,19,29H,9,12-13H2,1-4H3,(H,24,30)/t16?,17-,19?/m1/s1
InChIKeyHAOQXMDYQHPRLL-TVRKMHQQSA-N
XLogP1.02
TPSA133.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(2S)-2-[4-[(3-acetylphenoxy)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466083
(2R)-1-[3,3-dimethyl-2-[4-(2-phenoxyethyl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466702
4-hydroxy-1-[2-[4-(3-hydroxy-3-phenylpropyl)triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide
CID 163386648
(2R)-4-hydroxy-1-[2-[4-[(2-methoxyphenyl)sulfanylmethyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide
CID 175465878
(2S,4R)-1-[(2S)-2-[4-(benzamidomethyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 146151746
1-[(2S)-2-[4-(2-ethoxyphenyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466049
(2R)-1-[2-[4-[(2,5-dimethylpyrrol-1-yl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466736
(2S,4R)-1-[(2S)-2-[4-(benzenesulfonamidomethyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 146151806
4-hydroxy-1-[(2S)-2-[4-(indol-1-ylmethyl)triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide
CID 175466266
(2S,4R)-4-hydroxy-1-[(2S)-2-[4-[(4-methoxyanilino)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide
CID 146151754
(2R)-1-[2-[4-[2-(difluoromethoxy)phenyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466195
4-hydroxy-1-[(2S)-2-[4-[(1-hydroxycyclohexyl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide
CID 175466828

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[4-[(2-cyanophenoxy)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[2-[4-[(2-cyanophenoxy)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide (CID 175466252) is (2R)-1-[2-[4-[(2-cyanophenoxy)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[2-[4-[(2-cyanophenoxy)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[2-[4-[(2-cyanophenoxy)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide is CNC(=O)[C@H]1CC(O)CN1C(=O)C(n1cc(COc2ccccc2C#N)nn1)C(C)(C)C.
What is the InChIKey of (2R)-1-[2-[4-[(2-cyanophenoxy)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
The InChIKey is HAOQXMDYQHPRLL-TVRKMHQQSA-N. The full InChI is InChI=1S/C22H28N6O4/c1-22(2,3)19(21(31)27-12-16(29)9-17(27)20(30)24-4)28-11-15(25-26-28)13-32-18-8-6-5-7-14(18)10-23/h5-8,11,16-17,19,29H,9,12-13H2,1-4H3,(H,24,30)/t16?,17-,19?/m1/s1.
What are the key properties of (2R)-1-[2-[4-[(2-cyanophenoxy)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
(2R)-1-[2-[4-[(2-cyanophenoxy)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide has a molecular weight of 440.50 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-[4-[(2-cyanophenoxy)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 175466252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).