4-[8-[[2-(6-chloro-3-pyridinyl)-5-(fluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

C27H25ClFN3O4 — CID 90188733

IUPAC4-[8-[[2-(6-chloro-3-pyridinyl)-5-(fluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CC3(CCN(Cc4cc(CF)ccc4-c4ccc(Cl)nc4)CC3)OC2=O)cc1
InChIInChI=1S/C27H25ClFN3O4/c28-24-8-4-20(15-30-24)23-7-1-18(14-29)13-21(23)16-31-11-9-27(10-12-31)17-32(26(35)36-27)22-5-2-19(3-6-22)25(33)34/h1-8,13,15H,9-12,14,16-17H2,(H,33,34)
InChIKeyLLKPNYRBALMYMV-UHFFFAOYSA-N
MW509.97 g/mol
LogP5.56
Rot. Bonds6

About 4-[8-[[2-(6-chloro-3-pyridinyl)-5-(fluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

4-[8-[[2-(6-chloro-3-pyridinyl)-5-(fluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 90188733) has the molecular formula C27H25ClFN3O4 and a molecular weight of 509.97 g/mol. Its IUPAC name is 4-[8-[[2-(6-chloro-3-pyridinyl)-5-(fluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-[[2-(6-chloro-3-pyridinyl)-5-(fluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
PubChem CID90188733
Molecular FormulaC27H25ClFN3O4
Molecular Weight509.97 g/mol
Exact Mass509.15
IUPAC Name4-[8-[[2-(6-chloro-3-pyridinyl)-5-(fluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CC3(CCN(Cc4cc(CF)ccc4-c4ccc(Cl)nc4)CC3)OC2=O)cc1
InChIInChI=1S/C27H25ClFN3O4/c28-24-8-4-20(15-30-24)23-7-1-18(14-29)13-21(23)16-31-11-9-27(10-12-31)17-32(26(35)36-27)22-5-2-19(3-6-22)25(33)34/h1-8,13,15H,9-12,14,16-17H2,(H,33,34)
InChIKeyLLKPNYRBALMYMV-UHFFFAOYSA-N
XLogP5.56
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.97
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[[2-(6-chloro-3-pyridinyl)-5-(fluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The IUPAC name of 4-[8-[[2-(6-chloro-3-pyridinyl)-5-(fluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 90188733) is 4-[8-[[2-(6-chloro-3-pyridinyl)-5-(fluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.
What is the SMILES notation for 4-[8-[[2-(6-chloro-3-pyridinyl)-5-(fluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The canonical SMILES for 4-[8-[[2-(6-chloro-3-pyridinyl)-5-(fluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is O=C(O)c1ccc(N2CC3(CCN(Cc4cc(CF)ccc4-c4ccc(Cl)nc4)CC3)OC2=O)cc1.
What is the InChIKey of 4-[8-[[2-(6-chloro-3-pyridinyl)-5-(fluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The InChIKey is LLKPNYRBALMYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN3O4/c28-24-8-4-20(15-30-24)23-7-1-18(14-29)13-21(23)16-31-11-9-27(10-12-31)17-32(26(35)36-27)22-5-2-19(3-6-22)25(33)34/h1-8,13,15H,9-12,14,16-17H2,(H,33,34).
What are the key properties of 4-[8-[[2-(6-chloro-3-pyridinyl)-5-(fluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
4-[8-[[2-(6-chloro-3-pyridinyl)-5-(fluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 509.97 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[[2-(6-chloro-3-pyridinyl)-5-(fluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 90188733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).