4-[3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]propoxy]-2-methyl-N-[(3R)-oxolan-3-yl]benzamide

C25H32ClN3O3 — CID 44609017

IUPAC4-[3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]propoxy]-2-methyl-N-[(3R)-oxolan-3-yl]benzamide
SMILESCc1cc(OCCCC2CCN(c3ccc(Cl)cn3)CC2)ccc1C(=O)N[C@@H]1CCOC1
InChIInChI=1S/C25H32ClN3O3/c1-18-15-22(5-6-23(18)25(30)28-21-10-14-31-17-21)32-13-2-3-19-8-11-29(12-9-19)24-7-4-20(26)16-27-24/h4-7,15-16,19,21H,2-3,8-14,17H2,1H3,(H,28,30)/t21-/m1/s1
InChIKeyYOYHNSDOYMNBFL-OAQYLSRUSA-N
MW458.00 g/mol
LogP4.64
Rot. Bonds8

About 4-[3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]propoxy]-2-methyl-N-[(3R)-oxolan-3-yl]benzamide

4-[3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]propoxy]-2-methyl-N-[(3R)-oxolan-3-yl]benzamide (PubChem CID 44609017) has the molecular formula C25H32ClN3O3 and a molecular weight of 458.00 g/mol. Its IUPAC name is 4-[3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]propoxy]-2-methyl-N-[(3R)-oxolan-3-yl]benzamide.

Molecular Properties

Compound Name4-[3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]propoxy]-2-methyl-N-[(3R)-oxolan-3-yl]benzamide
PubChem CID44609017
Molecular FormulaC25H32ClN3O3
Molecular Weight458.00 g/mol
Exact Mass457.21
IUPAC Name4-[3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]propoxy]-2-methyl-N-[(3R)-oxolan-3-yl]benzamide
SMILESCc1cc(OCCCC2CCN(c3ccc(Cl)cn3)CC2)ccc1C(=O)N[C@@H]1CCOC1
InChIInChI=1S/C25H32ClN3O3/c1-18-15-22(5-6-23(18)25(30)28-21-10-14-31-17-21)32-13-2-3-19-8-11-29(12-9-19)24-7-4-20(26)16-27-24/h4-7,15-16,19,21H,2-3,8-14,17H2,1H3,(H,28,30)/t21-/m1/s1
InChIKeyYOYHNSDOYMNBFL-OAQYLSRUSA-N
XLogP4.64
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.00
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]propoxy]-N-[(2S)-2,3-dihydroxypropyl]-2-methylbenzamide
CID 66982939
4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-methyl-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 44610271
4-[3-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]propoxy]-2-methyl-N-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]benzamide
CID 53492487
4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-N-[(2R)-2,3-dihydroxypropyl]-2-methylbenzamide
CID 66983171
N-cyclopropyl-6-[4-[(4-fluoro-3-methylphenoxy)methyl]piperidin-1-yl]pyridine-3-carboxamide
CID 44526655
N-cyclopentyl-4-[3-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-2-methylbenzamide
CID 58354841
6-[3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]propoxy]-N-(1,3-dihydroxypropan-2-yl)-2-methylpyridine-3-carboxamide
CID 66983412
4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethyl-N-pyrrolidin-3-ylbenzamide
CID 66982844
6-chloro-4-methyl-N-[(3S)-oxolan-3-yl]pyridine-3-carboxamide
CID 121374799
4-[3-[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]-N-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methylbenzamide
CID 67319659
4-[3-[1-(5-tert-butyl-2-pyridinyl)piperidin-4-yl]propoxy]-2-methylbenzaldehyde
CID 143923505
(2R)-2-[1-[4-[3-[1-(5-ethyl-2-pyridinyl)piperidin-4-yl]propoxy]-2-methylphenyl]ethenylamino]propan-1-ol
CID 89109464

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]propoxy]-2-methyl-N-[(3R)-oxolan-3-yl]benzamide?
The IUPAC name of 4-[3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]propoxy]-2-methyl-N-[(3R)-oxolan-3-yl]benzamide (CID 44609017) is 4-[3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]propoxy]-2-methyl-N-[(3R)-oxolan-3-yl]benzamide.
What is the SMILES notation for 4-[3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]propoxy]-2-methyl-N-[(3R)-oxolan-3-yl]benzamide?
The canonical SMILES for 4-[3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]propoxy]-2-methyl-N-[(3R)-oxolan-3-yl]benzamide is Cc1cc(OCCCC2CCN(c3ccc(Cl)cn3)CC2)ccc1C(=O)N[C@@H]1CCOC1.
What is the InChIKey of 4-[3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]propoxy]-2-methyl-N-[(3R)-oxolan-3-yl]benzamide?
The InChIKey is YOYHNSDOYMNBFL-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H32ClN3O3/c1-18-15-22(5-6-23(18)25(30)28-21-10-14-31-17-21)32-13-2-3-19-8-11-29(12-9-19)24-7-4-20(26)16-27-24/h4-7,15-16,19,21H,2-3,8-14,17H2,1H3,(H,28,30)/t21-/m1/s1.
What are the key properties of 4-[3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]propoxy]-2-methyl-N-[(3R)-oxolan-3-yl]benzamide?
4-[3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]propoxy]-2-methyl-N-[(3R)-oxolan-3-yl]benzamide has a molecular weight of 458.00 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]propoxy]-2-methyl-N-[(3R)-oxolan-3-yl]benzamide is sourced from PubChem (CID 44609017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).