(2S,4R)-N-(2,4-dimethylphenyl)-4-hydroxy-1-[1-(3-methoxybenzoyl)piperidin-4-yl]pyrrolidine-2-carboxamide

C26H33N3O4 — CID 110197341

IUPAC(2S,4R)-N-(2,4-dimethylphenyl)-4-hydroxy-1-[1-(3-methoxybenzoyl)piperidin-4-yl]pyrrolidine-2-carboxamide
SMILESCOc1cccc(C(=O)N2CCC(N3C[C@H](O)C[C@H]3C(=O)Nc3ccc(C)cc3C)CC2)c1
InChIInChI=1S/C26H33N3O4/c1-17-7-8-23(18(2)13-17)27-25(31)24-15-21(30)16-29(24)20-9-11-28(12-10-20)26(32)19-5-4-6-22(14-19)33-3/h4-8,13-14,20-21,24,30H,9-12,15-16H2,1-3H3,(H,27,31)/t21-,24+/m1/s1
InChIKeyKNOVQAQAVLFLFD-QPPBQGQZSA-N
MW451.57 g/mol
LogP2.99
Rot. Bonds5

About (2S,4R)-N-(2,4-dimethylphenyl)-4-hydroxy-1-[1-(3-methoxybenzoyl)piperidin-4-yl]pyrrolidine-2-carboxamide

(2S,4R)-N-(2,4-dimethylphenyl)-4-hydroxy-1-[1-(3-methoxybenzoyl)piperidin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 110197341) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is (2S,4R)-N-(2,4-dimethylphenyl)-4-hydroxy-1-[1-(3-methoxybenzoyl)piperidin-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(2,4-dimethylphenyl)-4-hydroxy-1-[1-(3-methoxybenzoyl)piperidin-4-yl]pyrrolidine-2-carboxamide
PubChem CID110197341
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Name(2S,4R)-N-(2,4-dimethylphenyl)-4-hydroxy-1-[1-(3-methoxybenzoyl)piperidin-4-yl]pyrrolidine-2-carboxamide
SMILESCOc1cccc(C(=O)N2CCC(N3C[C@H](O)C[C@H]3C(=O)Nc3ccc(C)cc3C)CC2)c1
InChIInChI=1S/C26H33N3O4/c1-17-7-8-23(18(2)13-17)27-25(31)24-15-21(30)16-29(24)20-9-11-28(12-10-20)26(32)19-5-4-6-22(14-19)33-3/h4-8,13-14,20-21,24,30H,9-12,15-16H2,1-3H3,(H,27,31)/t21-,24+/m1/s1
InChIKeyKNOVQAQAVLFLFD-QPPBQGQZSA-N
XLogP2.99
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 2912264
(2S,4R)-1-(1-butanoylpiperidin-4-yl)-4-hydroxy-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 110197258
N-(2-chlorophenyl)-1-(3-methoxybenzoyl)piperidine-4-carboxamide
CID 113007109
(3-hydroxyazetidin-1-yl)-(3-methoxyphenyl)methanone
CID 63107497
(3-methoxyphenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 110868482
N-(2-bromophenyl)-1-(3-methoxybenzoyl)piperidine-4-carboxamide
CID 1245576
(2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-[2-(3-methylphenoxy)acetyl]piperidin-4-yl]pyrrolidine-2-carboxamide
CID 110197462
N-[4-(dimethylamino)-2-methylphenyl]-4-(3-methoxybenzoyl)piperazine-1-carboxamide
CID 55702168
[4-[3-[1-(3-methoxybenzoyl)piperidin-4-yl]propyl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 23790808
N-(4-chloro-2-methylphenyl)-1-(3-methylbenzoyl)piperidine-4-carboxamide
CID 113007275
N-(2-methoxy-5-methylphenyl)-1-(3-methylbenzoyl)piperidine-4-carboxamide
CID 113007595
[4-(2,5-dimethylphenyl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 113075435

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(2,4-dimethylphenyl)-4-hydroxy-1-[1-(3-methoxybenzoyl)piperidin-4-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(2,4-dimethylphenyl)-4-hydroxy-1-[1-(3-methoxybenzoyl)piperidin-4-yl]pyrrolidine-2-carboxamide (CID 110197341) is (2S,4R)-N-(2,4-dimethylphenyl)-4-hydroxy-1-[1-(3-methoxybenzoyl)piperidin-4-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(2,4-dimethylphenyl)-4-hydroxy-1-[1-(3-methoxybenzoyl)piperidin-4-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(2,4-dimethylphenyl)-4-hydroxy-1-[1-(3-methoxybenzoyl)piperidin-4-yl]pyrrolidine-2-carboxamide is COc1cccc(C(=O)N2CCC(N3C[C@H](O)C[C@H]3C(=O)Nc3ccc(C)cc3C)CC2)c1.
What is the InChIKey of (2S,4R)-N-(2,4-dimethylphenyl)-4-hydroxy-1-[1-(3-methoxybenzoyl)piperidin-4-yl]pyrrolidine-2-carboxamide?
The InChIKey is KNOVQAQAVLFLFD-QPPBQGQZSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-17-7-8-23(18(2)13-17)27-25(31)24-15-21(30)16-29(24)20-9-11-28(12-10-20)26(32)19-5-4-6-22(14-19)33-3/h4-8,13-14,20-21,24,30H,9-12,15-16H2,1-3H3,(H,27,31)/t21-,24+/m1/s1.
What are the key properties of (2S,4R)-N-(2,4-dimethylphenyl)-4-hydroxy-1-[1-(3-methoxybenzoyl)piperidin-4-yl]pyrrolidine-2-carboxamide?
(2S,4R)-N-(2,4-dimethylphenyl)-4-hydroxy-1-[1-(3-methoxybenzoyl)piperidin-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 451.57 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(2,4-dimethylphenyl)-4-hydroxy-1-[1-(3-methoxybenzoyl)piperidin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 110197341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).