[3-chloro-4-[5-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone

C26H28ClN3O3 — CID 139350980

IUPAC[3-chloro-4-[5-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESCC(C)(CO)c1cc(-c2cncc(-c3ccc(C(=O)N4CCC(O)CC4)cc3Cl)c2)ccn1
InChIInChI=1S/C26H28ClN3O3/c1-26(2,16-31)24-13-17(5-8-29-24)19-11-20(15-28-14-19)22-4-3-18(12-23(22)27)25(33)30-9-6-21(32)7-10-30/h3-5,8,11-15,21,31-32H,6-7,9-10,16H2,1-2H3
InChIKeyNMSJGAVOGMEHDC-UHFFFAOYSA-N
MW465.98 g/mol
LogP4.33
Rot. Bonds5

About [3-chloro-4-[5-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone

[3-chloro-4-[5-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone (PubChem CID 139350980) has the molecular formula C26H28ClN3O3 and a molecular weight of 465.98 g/mol. Its IUPAC name is [3-chloro-4-[5-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-chloro-4-[5-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
PubChem CID139350980
Molecular FormulaC26H28ClN3O3
Molecular Weight465.98 g/mol
Exact Mass465.18
IUPAC Name[3-chloro-4-[5-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESCC(C)(CO)c1cc(-c2cncc(-c3ccc(C(=O)N4CCC(O)CC4)cc3Cl)c2)ccn1
InChIInChI=1S/C26H28ClN3O3/c1-26(2,16-31)24-13-17(5-8-29-24)19-11-20(15-28-14-19)22-4-3-18(12-23(22)27)25(33)30-9-6-21(32)7-10-30/h3-5,8,11-15,21,31-32H,6-7,9-10,16H2,1-2H3
InChIKeyNMSJGAVOGMEHDC-UHFFFAOYSA-N
XLogP4.33
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.98
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(13-Chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbonyl]benzoic acid
CID 44353932
(4-Benzyl-4-hydroxypiperidin-1-yl)-(5-chloro-2-pyridin-4-ylphenyl)methanone
CID 89491734
[4-Hydroxy-4-(pyridin-2-ylmethyl)piperidin-1-yl]-(2-pyridin-4-ylphenyl)methanone
CID 89491780
[4-(13-Chloro-9-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
CID 44354012
3-chloro-N-[1-(hydroxymethyl)propyl]-4-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 50968331
[1-(3-Chlorobenzoyl)-4-(pyridin-2-YL)pyrrolidin-3-YL]methanol
CID 110203370
N-[4-(2-chlorophenyl)-3-pyridinyl]-3-(2-hydroxypropyl)-N-methyl-5-(trifluoromethyl)benzamide
CID 68294556
[3-Chloro-4-[6-(4,4-difluorocyclohexen-1-yl)-5-pyridin-4-yl-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 139350994
[4-[4-(2-Tert-butyl-4-pyridinyl)-6-fluoro-2-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 139365443
4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide
CID 146810050
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(2-fluoro-5-methyl-4-pyridinyl)-N-(hydroxymethyl)benzamide
CID 148548014
4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-N-methylbenzamide
CID 148625515

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[5-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The IUPAC name of [3-chloro-4-[5-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone (CID 139350980) is [3-chloro-4-[5-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for [3-chloro-4-[5-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for [3-chloro-4-[5-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone is CC(C)(CO)c1cc(-c2cncc(-c3ccc(C(=O)N4CCC(O)CC4)cc3Cl)c2)ccn1.
What is the InChIKey of [3-chloro-4-[5-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The InChIKey is NMSJGAVOGMEHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O3/c1-26(2,16-31)24-13-17(5-8-29-24)19-11-20(15-28-14-19)22-4-3-18(12-23(22)27)25(33)30-9-6-21(32)7-10-30/h3-5,8,11-15,21,31-32H,6-7,9-10,16H2,1-2H3.
What are the key properties of [3-chloro-4-[5-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
[3-chloro-4-[5-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone has a molecular weight of 465.98 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[5-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 139350980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).