4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-methyl-N-[(3R)-pyrrolidin-3-yl]benzamide

C24H32ClN5O2 — CID 44610271

IUPAC4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-methyl-N-[(3R)-pyrrolidin-3-yl]benzamide
SMILESCc1cc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)ccc1C(=O)N[C@@H]1CCNC1
InChIInChI=1S/C24H32ClN5O2/c1-17-13-21(4-5-22(17)23(31)29-20-6-9-26-16-20)32-12-2-3-18-7-10-30(11-8-18)24-27-14-19(25)15-28-24/h4-5,13-15,18,20,26H,2-3,6-12,16H2,1H3,(H,29,31)/t20-/m1/s1
InChIKeyFUDBLUONUNSPRB-HXUWFJFHSA-N
MW458.01 g/mol
LogP3.61
Rot. Bonds8

About 4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-methyl-N-[(3R)-pyrrolidin-3-yl]benzamide

4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-methyl-N-[(3R)-pyrrolidin-3-yl]benzamide (PubChem CID 44610271) has the molecular formula C24H32ClN5O2 and a molecular weight of 458.01 g/mol. Its IUPAC name is 4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-methyl-N-[(3R)-pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-methyl-N-[(3R)-pyrrolidin-3-yl]benzamide
PubChem CID44610271
Molecular FormulaC24H32ClN5O2
Molecular Weight458.01 g/mol
Exact Mass457.22
IUPAC Name4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-methyl-N-[(3R)-pyrrolidin-3-yl]benzamide
SMILESCc1cc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)ccc1C(=O)N[C@@H]1CCNC1
InChIInChI=1S/C24H32ClN5O2/c1-17-13-21(4-5-22(17)23(31)29-20-6-9-26-16-20)32-12-2-3-18-7-10-30(11-8-18)24-27-14-19(25)15-28-24/h4-5,13-15,18,20,26H,2-3,6-12,16H2,1H3,(H,29,31)/t20-/m1/s1
InChIKeyFUDBLUONUNSPRB-HXUWFJFHSA-N
XLogP3.61
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.01
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethyl-N-pyrrolidin-3-ylbenzamide
CID 66982844
4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-N-[(2R)-2,3-dihydroxypropyl]-2-methylbenzamide
CID 66983171
N-[2-(azetidin-3-yl)ethyl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide
CID 44608063
4-[3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]propoxy]-2-methyl-N-[(3R)-oxolan-3-yl]benzamide
CID 44609017
[2-(azetidin-3-yl)ethylamino]-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol
CID 70929230
N-(4-aminobutyl)-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide
CID 44608218
4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide
CID 44608061
N-cyclopentyl-4-[3-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-2-methylbenzamide
CID 58354841
N-[(2S)-2-aminopropyl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide
CID 44608538
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]-2,6-dimethylphenyl]methanamine
CID 70929204
N-[(2R)-4-aminobutan-2-yl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide
CID 44610434

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-methyl-N-[(3R)-pyrrolidin-3-yl]benzamide?
The IUPAC name of 4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-methyl-N-[(3R)-pyrrolidin-3-yl]benzamide (CID 44610271) is 4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-methyl-N-[(3R)-pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-methyl-N-[(3R)-pyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-methyl-N-[(3R)-pyrrolidin-3-yl]benzamide is Cc1cc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)ccc1C(=O)N[C@@H]1CCNC1.
What is the InChIKey of 4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-methyl-N-[(3R)-pyrrolidin-3-yl]benzamide?
The InChIKey is FUDBLUONUNSPRB-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H32ClN5O2/c1-17-13-21(4-5-22(17)23(31)29-20-6-9-26-16-20)32-12-2-3-18-7-10-30(11-8-18)24-27-14-19(25)15-28-24/h4-5,13-15,18,20,26H,2-3,6-12,16H2,1H3,(H,29,31)/t20-/m1/s1.
What are the key properties of 4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-methyl-N-[(3R)-pyrrolidin-3-yl]benzamide?
4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-methyl-N-[(3R)-pyrrolidin-3-yl]benzamide has a molecular weight of 458.01 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-methyl-N-[(3R)-pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 44610271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).