pyridin-4-yl 4-[cyclopropyl-(4-fluoro-N-formylanilino)methyl]piperidine-1-carboxylate

C22H24FN3O3 — CID 137372798

IUPACpyridin-4-yl 4-[cyclopropyl-(4-fluoro-N-formylanilino)methyl]piperidine-1-carboxylate
SMILESO=CN(c1ccc(F)cc1)C(C1CC1)C1CCN(C(=O)Oc2ccncc2)CC1
InChIInChI=1S/C22H24FN3O3/c23-18-3-5-19(6-4-18)26(15-27)21(16-1-2-16)17-9-13-25(14-10-17)22(28)29-20-7-11-24-12-8-20/h3-8,11-12,15-17,21H,1-2,9-10,13-14H2
InChIKeyPIOVKQSHGPBMHZ-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.87
Rot. Bonds6

About pyridin-4-yl 4-[cyclopropyl-(4-fluoro-N-formylanilino)methyl]piperidine-1-carboxylate

pyridin-4-yl 4-[cyclopropyl-(4-fluoro-N-formylanilino)methyl]piperidine-1-carboxylate (PubChem CID 137372798) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is pyridin-4-yl 4-[cyclopropyl-(4-fluoro-N-formylanilino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepyridin-4-yl 4-[cyclopropyl-(4-fluoro-N-formylanilino)methyl]piperidine-1-carboxylate
PubChem CID137372798
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC Namepyridin-4-yl 4-[cyclopropyl-(4-fluoro-N-formylanilino)methyl]piperidine-1-carboxylate
SMILESO=CN(c1ccc(F)cc1)C(C1CC1)C1CCN(C(=O)Oc2ccncc2)CC1
InChIInChI=1S/C22H24FN3O3/c23-18-3-5-19(6-4-18)26(15-27)21(16-1-2-16)17-9-13-25(14-10-17)22(28)29-20-7-11-24-12-8-20/h3-8,11-12,15-17,21H,1-2,9-10,13-14H2
InChIKeyPIOVKQSHGPBMHZ-UHFFFAOYSA-N
XLogP3.87
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pyridin-4-yl 4-[cyclopropyl-(4-fluoro-N-formylanilino)methyl]piperidine-1-carboxylate?
The IUPAC name of pyridin-4-yl 4-[cyclopropyl-(4-fluoro-N-formylanilino)methyl]piperidine-1-carboxylate (CID 137372798) is pyridin-4-yl 4-[cyclopropyl-(4-fluoro-N-formylanilino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for pyridin-4-yl 4-[cyclopropyl-(4-fluoro-N-formylanilino)methyl]piperidine-1-carboxylate?
The canonical SMILES for pyridin-4-yl 4-[cyclopropyl-(4-fluoro-N-formylanilino)methyl]piperidine-1-carboxylate is O=CN(c1ccc(F)cc1)C(C1CC1)C1CCN(C(=O)Oc2ccncc2)CC1.
What is the InChIKey of pyridin-4-yl 4-[cyclopropyl-(4-fluoro-N-formylanilino)methyl]piperidine-1-carboxylate?
The InChIKey is PIOVKQSHGPBMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3/c23-18-3-5-19(6-4-18)26(15-27)21(16-1-2-16)17-9-13-25(14-10-17)22(28)29-20-7-11-24-12-8-20/h3-8,11-12,15-17,21H,1-2,9-10,13-14H2.
What are the key properties of pyridin-4-yl 4-[cyclopropyl-(4-fluoro-N-formylanilino)methyl]piperidine-1-carboxylate?
pyridin-4-yl 4-[cyclopropyl-(4-fluoro-N-formylanilino)methyl]piperidine-1-carboxylate has a molecular weight of 397.45 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-yl 4-[cyclopropyl-(4-fluoro-N-formylanilino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 137372798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).