methyl 6-[(N-(1-ethylpiperidine-4-carbonyl)-3-fluoroanilino)methyl]pyridine-3-carboxylate

C22H26FN3O3 — CID 126544359

IUPACmethyl 6-[(N-(1-ethylpiperidine-4-carbonyl)-3-fluoroanilino)methyl]pyridine-3-carboxylate
SMILESCCN1CCC(C(=O)N(Cc2ccc(C(=O)OC)cn2)c2cccc(F)c2)CC1
InChIInChI=1S/C22H26FN3O3/c1-3-25-11-9-16(10-12-25)21(27)26(20-6-4-5-18(23)13-20)15-19-8-7-17(14-24-19)22(28)29-2/h4-8,13-14,16H,3,9-12,15H2,1-2H3
InChIKeyHIPCRAUNHKWRPZ-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.27
Rot. Bonds6

About methyl 6-[(N-(1-ethylpiperidine-4-carbonyl)-3-fluoroanilino)methyl]pyridine-3-carboxylate

methyl 6-[(N-(1-ethylpiperidine-4-carbonyl)-3-fluoroanilino)methyl]pyridine-3-carboxylate (PubChem CID 126544359) has the molecular formula C22H26FN3O3 and a molecular weight of 399.47 g/mol. Its IUPAC name is methyl 6-[(N-(1-ethylpiperidine-4-carbonyl)-3-fluoroanilino)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(N-(1-ethylpiperidine-4-carbonyl)-3-fluoroanilino)methyl]pyridine-3-carboxylate
PubChem CID126544359
Molecular FormulaC22H26FN3O3
Molecular Weight399.47 g/mol
Exact Mass399.20
IUPAC Namemethyl 6-[(N-(1-ethylpiperidine-4-carbonyl)-3-fluoroanilino)methyl]pyridine-3-carboxylate
SMILESCCN1CCC(C(=O)N(Cc2ccc(C(=O)OC)cn2)c2cccc(F)c2)CC1
InChIInChI=1S/C22H26FN3O3/c1-3-25-11-9-16(10-12-25)21(27)26(20-6-4-5-18(23)13-20)15-19-8-7-17(14-24-19)22(28)29-2/h4-8,13-14,16H,3,9-12,15H2,1-2H3
InChIKeyHIPCRAUNHKWRPZ-UHFFFAOYSA-N
XLogP3.27
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(N-(1-ethylpiperidine-4-carbonyl)-3-fluoroanilino)methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[(N-(1-ethylpiperidine-4-carbonyl)-3-fluoroanilino)methyl]pyridine-3-carboxylate (CID 126544359) is methyl 6-[(N-(1-ethylpiperidine-4-carbonyl)-3-fluoroanilino)methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(N-(1-ethylpiperidine-4-carbonyl)-3-fluoroanilino)methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(N-(1-ethylpiperidine-4-carbonyl)-3-fluoroanilino)methyl]pyridine-3-carboxylate is CCN1CCC(C(=O)N(Cc2ccc(C(=O)OC)cn2)c2cccc(F)c2)CC1.
What is the InChIKey of methyl 6-[(N-(1-ethylpiperidine-4-carbonyl)-3-fluoroanilino)methyl]pyridine-3-carboxylate?
The InChIKey is HIPCRAUNHKWRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O3/c1-3-25-11-9-16(10-12-25)21(27)26(20-6-4-5-18(23)13-20)15-19-8-7-17(14-24-19)22(28)29-2/h4-8,13-14,16H,3,9-12,15H2,1-2H3.
What are the key properties of methyl 6-[(N-(1-ethylpiperidine-4-carbonyl)-3-fluoroanilino)methyl]pyridine-3-carboxylate?
methyl 6-[(N-(1-ethylpiperidine-4-carbonyl)-3-fluoroanilino)methyl]pyridine-3-carboxylate has a molecular weight of 399.47 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(N-(1-ethylpiperidine-4-carbonyl)-3-fluoroanilino)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 126544359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).