2-[3-[3-[(6-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-hydroxypropoxy]-4-fluoro-N-phenylbenzamide

C25H25ClFN3O4 — CID 10299815

IUPAC2-[3-[3-[(6-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-hydroxypropoxy]-4-fluoro-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1ccc(F)cc1OCC(O)CN1CCC(Oc2cccc(Cl)n2)C1
InChIInChI=1S/C25H25ClFN3O4/c26-23-7-4-8-24(29-23)34-20-11-12-30(15-20)14-19(31)16-33-22-13-17(27)9-10-21(22)25(32)28-18-5-2-1-3-6-18/h1-10,13,19-20,31H,11-12,14-16H2,(H,28,32)
InChIKeyTWYNZMDZOLSCJS-UHFFFAOYSA-N
MW485.94 g/mol
LogP4.02
Rot. Bonds9

About 2-[3-[3-[(6-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-hydroxypropoxy]-4-fluoro-N-phenylbenzamide

2-[3-[3-[(6-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-hydroxypropoxy]-4-fluoro-N-phenylbenzamide (PubChem CID 10299815) has the molecular formula C25H25ClFN3O4 and a molecular weight of 485.94 g/mol. Its IUPAC name is 2-[3-[3-[(6-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-hydroxypropoxy]-4-fluoro-N-phenylbenzamide.

Molecular Properties

Compound Name2-[3-[3-[(6-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-hydroxypropoxy]-4-fluoro-N-phenylbenzamide
PubChem CID10299815
Molecular FormulaC25H25ClFN3O4
Molecular Weight485.94 g/mol
Exact Mass485.15
IUPAC Name2-[3-[3-[(6-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-hydroxypropoxy]-4-fluoro-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1ccc(F)cc1OCC(O)CN1CCC(Oc2cccc(Cl)n2)C1
InChIInChI=1S/C25H25ClFN3O4/c26-23-7-4-8-24(29-23)34-20-11-12-30(15-20)14-19(31)16-33-22-13-17(27)9-10-21(22)25(32)28-18-5-2-1-3-6-18/h1-10,13,19-20,31H,11-12,14-16H2,(H,28,32)
InChIKeyTWYNZMDZOLSCJS-UHFFFAOYSA-N
XLogP4.02
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.94
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[4-fluoro-2-[3-[3-(4-fluorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
CID 10136007
methyl 2-[[2-[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoyl]amino]acetate
CID 10141592
[2-[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]urea;2,2,2-trifluoroacetic acid
CID 171923670
N-[6-(1-benzylpiperidin-4-yl)oxy-2-pyridinyl]-2-chloro-4-fluorobenzamide
CID 163786051
2-[5-chloro-2-[2-hydroxy-3-(3-phenoxypyrrolidin-1-yl)propoxy]phenyl]acetamide
CID 70108048
1-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol
CID 141041982
5-chloro-2-[2-hydroxy-3-(4-phenylpiperidin-1-yl)propoxy]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 72705145
methyl 2-[[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoyl]amino]-2-methylpropanoate
CID 10206693
N-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]pyrazine-2-carboxamide
CID 10205351
1-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol
CID 141041922
2-[2-[(2R)-3-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
CID 154072204
2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-5-bromo-N-(4-fluorophenyl)benzamide
CID 72705340

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[(6-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-hydroxypropoxy]-4-fluoro-N-phenylbenzamide?
The IUPAC name of 2-[3-[3-[(6-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-hydroxypropoxy]-4-fluoro-N-phenylbenzamide (CID 10299815) is 2-[3-[3-[(6-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-hydroxypropoxy]-4-fluoro-N-phenylbenzamide.
What is the SMILES notation for 2-[3-[3-[(6-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-hydroxypropoxy]-4-fluoro-N-phenylbenzamide?
The canonical SMILES for 2-[3-[3-[(6-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-hydroxypropoxy]-4-fluoro-N-phenylbenzamide is O=C(Nc1ccccc1)c1ccc(F)cc1OCC(O)CN1CCC(Oc2cccc(Cl)n2)C1.
What is the InChIKey of 2-[3-[3-[(6-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-hydroxypropoxy]-4-fluoro-N-phenylbenzamide?
The InChIKey is TWYNZMDZOLSCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN3O4/c26-23-7-4-8-24(29-23)34-20-11-12-30(15-20)14-19(31)16-33-22-13-17(27)9-10-21(22)25(32)28-18-5-2-1-3-6-18/h1-10,13,19-20,31H,11-12,14-16H2,(H,28,32).
What are the key properties of 2-[3-[3-[(6-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-hydroxypropoxy]-4-fluoro-N-phenylbenzamide?
2-[3-[3-[(6-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-hydroxypropoxy]-4-fluoro-N-phenylbenzamide has a molecular weight of 485.94 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[(6-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-hydroxypropoxy]-4-fluoro-N-phenylbenzamide is sourced from PubChem (CID 10299815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).