2-chloro-N-[(1S,3S)-2,2-dimethyl-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]cyclobutyl]pyridine-4-carboxamide

C23H24ClN3O3 — CID 71692978

IUPAC2-chloro-N-[(1S,3S)-2,2-dimethyl-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]cyclobutyl]pyridine-4-carboxamide
SMILESCC1(C)[C@H](Cc2cc(COc3ccccc3)on2)C[C@@H]1NC(=O)c1ccnc(Cl)c1
InChIInChI=1S/C23H24ClN3O3/c1-23(2)16(12-20(23)26-22(28)15-8-9-25-21(24)10-15)11-17-13-19(30-27-17)14-29-18-6-4-3-5-7-18/h3-10,13,16,20H,11-12,14H2,1-2H3,(H,26,28)/t16-,20+/m1/s1
InChIKeyYRJIZQKWOTXVQC-UZLBHIALSA-N
MW425.92 g/mol
LogP4.69
Rot. Bonds7

About 2-chloro-N-[(1S,3S)-2,2-dimethyl-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]cyclobutyl]pyridine-4-carboxamide

2-chloro-N-[(1S,3S)-2,2-dimethyl-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]cyclobutyl]pyridine-4-carboxamide (PubChem CID 71692978) has the molecular formula C23H24ClN3O3 and a molecular weight of 425.92 g/mol. Its IUPAC name is 2-chloro-N-[(1S,3S)-2,2-dimethyl-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]cyclobutyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[(1S,3S)-2,2-dimethyl-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]cyclobutyl]pyridine-4-carboxamide
PubChem CID71692978
Molecular FormulaC23H24ClN3O3
Molecular Weight425.92 g/mol
Exact Mass425.15
IUPAC Name2-chloro-N-[(1S,3S)-2,2-dimethyl-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]cyclobutyl]pyridine-4-carboxamide
SMILESCC1(C)[C@H](Cc2cc(COc3ccccc3)on2)C[C@@H]1NC(=O)c1ccnc(Cl)c1
InChIInChI=1S/C23H24ClN3O3/c1-23(2)16(12-20(23)26-22(28)15-8-9-25-21(24)10-15)11-17-13-19(30-27-17)14-29-18-6-4-3-5-7-18/h3-10,13,16,20H,11-12,14H2,1-2H3,(H,26,28)/t16-,20+/m1/s1
InChIKeyYRJIZQKWOTXVQC-UZLBHIALSA-N
XLogP4.69
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 54.69
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 2-chloro-N-[(1S,3S)-2,2-dimethyl-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]cyclobutyl]pyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-[(1S,3S)-2,2-dimethyl-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]cyclobutyl]pyridine-4-carboxamide (CID 71692978) is 2-chloro-N-[(1S,3S)-2,2-dimethyl-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]cyclobutyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[(1S,3S)-2,2-dimethyl-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]cyclobutyl]pyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-[(1S,3S)-2,2-dimethyl-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]cyclobutyl]pyridine-4-carboxamide is CC1(C)[C@H](Cc2cc(COc3ccccc3)on2)C[C@@H]1NC(=O)c1ccnc(Cl)c1.
What is the InChIKey of 2-chloro-N-[(1S,3S)-2,2-dimethyl-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]cyclobutyl]pyridine-4-carboxamide?
The InChIKey is YRJIZQKWOTXVQC-UZLBHIALSA-N. The full InChI is InChI=1S/C23H24ClN3O3/c1-23(2)16(12-20(23)26-22(28)15-8-9-25-21(24)10-15)11-17-13-19(30-27-17)14-29-18-6-4-3-5-7-18/h3-10,13,16,20H,11-12,14H2,1-2H3,(H,26,28)/t16-,20+/m1/s1.
What are the key properties of 2-chloro-N-[(1S,3S)-2,2-dimethyl-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]cyclobutyl]pyridine-4-carboxamide?
2-chloro-N-[(1S,3S)-2,2-dimethyl-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]cyclobutyl]pyridine-4-carboxamide has a molecular weight of 425.92 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1S,3S)-2,2-dimethyl-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]cyclobutyl]pyridine-4-carboxamide is sourced from PubChem (CID 71692978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).