(2S,4R)-1-[4-[5-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide

C28H38N4O4 — CID 129119702

IUPAC(2S,4R)-1-[4-[5-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(C)(C)CN1CCC(COc2ccc(-c3ccc(C(=O)N4C[C@H](O)C[C@H]4C(N)=O)cc3)nc2)CC1
InChIInChI=1S/C28H38N4O4/c1-28(2,3)18-31-12-10-19(11-13-31)17-36-23-8-9-24(30-15-23)20-4-6-21(7-5-20)27(35)32-16-22(33)14-25(32)26(29)34/h4-9,15,19,22,25,33H,10-14,16-18H2,1-3H3,(H2,29,34)/t22-,25+/m1/s1
InChIKeyNLBRKAPZPCYKNK-RDGATRHJSA-N
MW494.64 g/mol
LogP2.95
Rot. Bonds7

About (2S,4R)-1-[4-[5-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[4-[5-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 129119702) has the molecular formula C28H38N4O4 and a molecular weight of 494.64 g/mol. Its IUPAC name is (2S,4R)-1-[4-[5-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[4-[5-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID129119702
Molecular FormulaC28H38N4O4
Molecular Weight494.64 g/mol
Exact Mass494.29
IUPAC Name(2S,4R)-1-[4-[5-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(C)(C)CN1CCC(COc2ccc(-c3ccc(C(=O)N4C[C@H](O)C[C@H]4C(N)=O)cc3)nc2)CC1
InChIInChI=1S/C28H38N4O4/c1-28(2,3)18-31-12-10-19(11-13-31)17-36-23-8-9-24(30-15-23)20-4-6-21(7-5-20)27(35)32-16-22(33)14-25(32)26(29)34/h4-9,15,19,22,25,33H,10-14,16-18H2,1-3H3,(H2,29,34)/t22-,25+/m1/s1
InChIKeyNLBRKAPZPCYKNK-RDGATRHJSA-N
XLogP2.95
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-4-hydroxy-1-[4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide
CID 138672719
(2S,4R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 118147792
1-[3-fluoro-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 118109747
[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-(4-hydroxy-2-methylpyrrolidin-1-yl)methanone
CID 138672786
(2S,4R)-1-[3-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 118109935
(2S,4R)-1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 118119098
(2S,4R)-1-[2-fluoro-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 118109799
(2S,4R)-4-hydroxy-1-[4-[6-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide
CID 118147814
(2S)-1-[2-methyl-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide
CID 138673027
[6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-3-pyridinyl]-(3-hydroxypiperidin-1-yl)methanone
CID 90017119
1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 123418930
(2S)-1-[4-[5-[[1-(2,2-difluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]-3-fluorobenzoyl]pyrrolidine-2-carboxamide
CID 129119681

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[4-[5-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[4-[5-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 129119702) is (2S,4R)-1-[4-[5-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[4-[5-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[4-[5-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide is CC(C)(C)CN1CCC(COc2ccc(-c3ccc(C(=O)N4C[C@H](O)C[C@H]4C(N)=O)cc3)nc2)CC1.
What is the InChIKey of (2S,4R)-1-[4-[5-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is NLBRKAPZPCYKNK-RDGATRHJSA-N. The full InChI is InChI=1S/C28H38N4O4/c1-28(2,3)18-31-12-10-19(11-13-31)17-36-23-8-9-24(30-15-23)20-4-6-21(7-5-20)27(35)32-16-22(33)14-25(32)26(29)34/h4-9,15,19,22,25,33H,10-14,16-18H2,1-3H3,(H2,29,34)/t22-,25+/m1/s1.
What are the key properties of (2S,4R)-1-[4-[5-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-1-[4-[5-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 494.64 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[4-[5-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 129119702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).