acetic acid;5-fluoro-2-methoxy-4-[4-(4-pyrrolidin-1-ylphenoxy)piperidin-1-yl]pyridine

C23H30FN3O4 — CID 144629740

IUPACacetic acid;5-fluoro-2-methoxy-4-[4-(4-pyrrolidin-1-ylphenoxy)piperidin-1-yl]pyridine
SMILESCC(=O)O.COc1cc(N2CCC(Oc3ccc(N4CCCC4)cc3)CC2)c(F)cn1
InChIInChI=1S/C21H26FN3O2.C2H4O2/c1-26-21-14-20(19(22)15-23-21)25-12-8-18(9-13-25)27-17-6-4-16(5-7-17)24-10-2-3-11-24;1-2(3)4/h4-7,14-15,18H,2-3,8-13H2,1H3;1H3,(H,3,4)
InChIKeyQNHVFFKKLFKWAG-UHFFFAOYSA-N
MW431.51 g/mol
LogP3.97
Rot. Bonds5

About acetic acid;5-fluoro-2-methoxy-4-[4-(4-pyrrolidin-1-ylphenoxy)piperidin-1-yl]pyridine

acetic acid;5-fluoro-2-methoxy-4-[4-(4-pyrrolidin-1-ylphenoxy)piperidin-1-yl]pyridine (PubChem CID 144629740) has the molecular formula C23H30FN3O4 and a molecular weight of 431.51 g/mol. Its IUPAC name is acetic acid;5-fluoro-2-methoxy-4-[4-(4-pyrrolidin-1-ylphenoxy)piperidin-1-yl]pyridine.

Molecular Properties

Compound Nameacetic acid;5-fluoro-2-methoxy-4-[4-(4-pyrrolidin-1-ylphenoxy)piperidin-1-yl]pyridine
PubChem CID144629740
Molecular FormulaC23H30FN3O4
Molecular Weight431.51 g/mol
Exact Mass431.22
IUPAC Nameacetic acid;5-fluoro-2-methoxy-4-[4-(4-pyrrolidin-1-ylphenoxy)piperidin-1-yl]pyridine
SMILESCC(=O)O.COc1cc(N2CCC(Oc3ccc(N4CCCC4)cc3)CC2)c(F)cn1
InChIInChI=1S/C21H26FN3O2.C2H4O2/c1-26-21-14-20(19(22)15-23-21)25-12-8-18(9-13-25)27-17-6-4-16(5-7-17)24-10-2-3-11-24;1-2(3)4/h4-7,14-15,18H,2-3,8-13H2,1H3;1H3,(H,3,4)
InChIKeyQNHVFFKKLFKWAG-UHFFFAOYSA-N
XLogP3.97
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

acetic acid;6-methoxy-8-[4-(4-pyrrolidin-1-ylphenoxy)piperidin-1-yl]imidazo[1,2-b]pyridazine
CID 144629687
5-chloro-2-methoxy-4-[4-[4-(3-methylpyrrolidin-1-yl)phenoxy]piperidin-1-yl]pyridine
CID 134405112
2-[(2S,4R)-1-[6-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
CID 90175458
N-[4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-methoxy-3-pyridinyl]-2-methoxypropanamide
CID 175415559
2-[1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxy-3-fluorophenyl]-4-methoxy-3-methylpyrrolidin-2-yl]acetic acid
CID 123885510
2-[2-[4-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 123420051
1-(2-fluoro-5-methoxyphenyl)-3-methyl-4-(4-pyrrolidin-1-ylphenoxy)piperidine
CID 144629681
2-[(2S,3R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxy-3-pyridinyl]-3-methylpyrrolidin-2-yl]acetic acid
CID 134411096
methyl 5-bromo-2-fluoro-6-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]pyridine-3-carboxylate
CID 135154375
4-(4-piperidin-1-ylphenoxy)-1-propan-2-ylpiperidine
CID 141090677
(4R)-4-[4-[(3R)-1-(3,5-difluoro-6-piperidin-1-yl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 159714756
tert-butyl 4-[4-[4-(6-methoxy-3-pyridinyl)-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]phenoxy]piperidine-1-carboxylate
CID 66783656

Frequently Asked Questions

What is the IUPAC name of acetic acid;5-fluoro-2-methoxy-4-[4-(4-pyrrolidin-1-ylphenoxy)piperidin-1-yl]pyridine?
The IUPAC name of acetic acid;5-fluoro-2-methoxy-4-[4-(4-pyrrolidin-1-ylphenoxy)piperidin-1-yl]pyridine (CID 144629740) is acetic acid;5-fluoro-2-methoxy-4-[4-(4-pyrrolidin-1-ylphenoxy)piperidin-1-yl]pyridine.
What is the SMILES notation for acetic acid;5-fluoro-2-methoxy-4-[4-(4-pyrrolidin-1-ylphenoxy)piperidin-1-yl]pyridine?
The canonical SMILES for acetic acid;5-fluoro-2-methoxy-4-[4-(4-pyrrolidin-1-ylphenoxy)piperidin-1-yl]pyridine is CC(=O)O.COc1cc(N2CCC(Oc3ccc(N4CCCC4)cc3)CC2)c(F)cn1.
What is the InChIKey of acetic acid;5-fluoro-2-methoxy-4-[4-(4-pyrrolidin-1-ylphenoxy)piperidin-1-yl]pyridine?
The InChIKey is QNHVFFKKLFKWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2.C2H4O2/c1-26-21-14-20(19(22)15-23-21)25-12-8-18(9-13-25)27-17-6-4-16(5-7-17)24-10-2-3-11-24;1-2(3)4/h4-7,14-15,18H,2-3,8-13H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;5-fluoro-2-methoxy-4-[4-(4-pyrrolidin-1-ylphenoxy)piperidin-1-yl]pyridine?
acetic acid;5-fluoro-2-methoxy-4-[4-(4-pyrrolidin-1-ylphenoxy)piperidin-1-yl]pyridine has a molecular weight of 431.51 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;5-fluoro-2-methoxy-4-[4-(4-pyrrolidin-1-ylphenoxy)piperidin-1-yl]pyridine is sourced from PubChem (CID 144629740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).