(3S,4S)-N-(4-tert-butylphenyl)-1-(3-chloro-2-pyridinyl)-3-hydroxypiperidine-4-carboxamide

C21H26ClN3O2 — CID 69222113

IUPAC(3S,4S)-N-(4-tert-butylphenyl)-1-(3-chloro-2-pyridinyl)-3-hydroxypiperidine-4-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)[C@H]2CCN(c3ncccc3Cl)C[C@H]2O)cc1
InChIInChI=1S/C21H26ClN3O2/c1-21(2,3)14-6-8-15(9-7-14)24-20(27)16-10-12-25(13-18(16)26)19-17(22)5-4-11-23-19/h4-9,11,16,18,26H,10,12-13H2,1-3H3,(H,24,27)/t16-,18+/m0/s1
InChIKeyGBDSAWQOHYVZIB-FUHWJXTLSA-N
MW387.91 g/mol
LogP3.86
Rot. Bonds3

About (3S,4S)-N-(4-tert-butylphenyl)-1-(3-chloro-2-pyridinyl)-3-hydroxypiperidine-4-carboxamide

(3S,4S)-N-(4-tert-butylphenyl)-1-(3-chloro-2-pyridinyl)-3-hydroxypiperidine-4-carboxamide (PubChem CID 69222113) has the molecular formula C21H26ClN3O2 and a molecular weight of 387.91 g/mol. Its IUPAC name is (3S,4S)-N-(4-tert-butylphenyl)-1-(3-chloro-2-pyridinyl)-3-hydroxypiperidine-4-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-(4-tert-butylphenyl)-1-(3-chloro-2-pyridinyl)-3-hydroxypiperidine-4-carboxamide
PubChem CID69222113
Molecular FormulaC21H26ClN3O2
Molecular Weight387.91 g/mol
Exact Mass387.17
IUPAC Name(3S,4S)-N-(4-tert-butylphenyl)-1-(3-chloro-2-pyridinyl)-3-hydroxypiperidine-4-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)[C@H]2CCN(c3ncccc3Cl)C[C@H]2O)cc1
InChIInChI=1S/C21H26ClN3O2/c1-21(2,3)14-6-8-15(9-7-14)24-20(27)16-10-12-25(13-18(16)26)19-17(22)5-4-11-23-19/h4-9,11,16,18,26H,10,12-13H2,1-3H3,(H,24,27)/t16-,18+/m0/s1
InChIKeyGBDSAWQOHYVZIB-FUHWJXTLSA-N
XLogP3.86
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-tert-butylphenyl)-1-(3-chloro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxamide
CID 11474160
ethyl 6-[4-[(4-tert-butylphenyl)carbamoyl]piperidin-1-yl]-5-chloropyridine-3-carboxylate
CID 24751145
N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-N'-isocyanopiperazine-1-carboximidamide
CID 58978048
2-N-(4-tert-butylphenyl)-1-N-(2-chlorophenyl)cyclopropane-1,2-dicarboxamide
CID 109142602
N-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]benzamide
CID 166217661
(2S)-N-(4-tert-butylphenyl)-4-[3-(dimethylamino)-2-pyridinyl]-2-methylpiperazine-1-carboxamide
CID 142660233
N-(4-tert-butylphenyl)-4-(3-methyl-2-pyridinyl)-1λ3,4-iodazinane-1-carboxamide
CID 143590862
N-(3-chloro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)piperidine-4-carboxamide
CID 155538729
1-(3-chloro-2-pyridinyl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide
CID 171992660
(3S)-N-(4-tert-butylphenyl)-3-methyl-4-(3-methyl-2-pyridinyl)piperazine-1-carboxamide
CID 58665278
3-(3-chloro-2-pyridinyl)-N-(4-iodophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 11271332
N-(3-chloro-4-methoxyphenyl)-1-(3-methylsulfonyl-2-pyridinyl)piperidine-4-carboxamide
CID 155537366

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-(4-tert-butylphenyl)-1-(3-chloro-2-pyridinyl)-3-hydroxypiperidine-4-carboxamide?
The IUPAC name of (3S,4S)-N-(4-tert-butylphenyl)-1-(3-chloro-2-pyridinyl)-3-hydroxypiperidine-4-carboxamide (CID 69222113) is (3S,4S)-N-(4-tert-butylphenyl)-1-(3-chloro-2-pyridinyl)-3-hydroxypiperidine-4-carboxamide.
What is the SMILES notation for (3S,4S)-N-(4-tert-butylphenyl)-1-(3-chloro-2-pyridinyl)-3-hydroxypiperidine-4-carboxamide?
The canonical SMILES for (3S,4S)-N-(4-tert-butylphenyl)-1-(3-chloro-2-pyridinyl)-3-hydroxypiperidine-4-carboxamide is CC(C)(C)c1ccc(NC(=O)[C@H]2CCN(c3ncccc3Cl)C[C@H]2O)cc1.
What is the InChIKey of (3S,4S)-N-(4-tert-butylphenyl)-1-(3-chloro-2-pyridinyl)-3-hydroxypiperidine-4-carboxamide?
The InChIKey is GBDSAWQOHYVZIB-FUHWJXTLSA-N. The full InChI is InChI=1S/C21H26ClN3O2/c1-21(2,3)14-6-8-15(9-7-14)24-20(27)16-10-12-25(13-18(16)26)19-17(22)5-4-11-23-19/h4-9,11,16,18,26H,10,12-13H2,1-3H3,(H,24,27)/t16-,18+/m0/s1.
What are the key properties of (3S,4S)-N-(4-tert-butylphenyl)-1-(3-chloro-2-pyridinyl)-3-hydroxypiperidine-4-carboxamide?
(3S,4S)-N-(4-tert-butylphenyl)-1-(3-chloro-2-pyridinyl)-3-hydroxypiperidine-4-carboxamide has a molecular weight of 387.91 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-(4-tert-butylphenyl)-1-(3-chloro-2-pyridinyl)-3-hydroxypiperidine-4-carboxamide is sourced from PubChem (CID 69222113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).