N-[1-[1-(2,6-dimethoxyphenyl)ethyl]piperidin-4-yl]-6-(3-fluorophenyl)pyridine-3-carboxamide

C27H30FN3O3 — CID 67267878

IUPACN-[1-[1-(2,6-dimethoxyphenyl)ethyl]piperidin-4-yl]-6-(3-fluorophenyl)pyridine-3-carboxamide
SMILESCOc1cccc(OC)c1C(C)N1CCC(NC(=O)c2ccc(-c3cccc(F)c3)nc2)CC1
InChIInChI=1S/C27H30FN3O3/c1-18(26-24(33-2)8-5-9-25(26)34-3)31-14-12-22(13-15-31)30-27(32)20-10-11-23(29-17-20)19-6-4-7-21(28)16-19/h4-11,16-18,22H,12-15H2,1-3H3,(H,30,32)
InChIKeyBQSTVNFRQDHRNH-UHFFFAOYSA-N
MW463.55 g/mol
LogP4.86
Rot. Bonds7

About N-[1-[1-(2,6-dimethoxyphenyl)ethyl]piperidin-4-yl]-6-(3-fluorophenyl)pyridine-3-carboxamide

N-[1-[1-(2,6-dimethoxyphenyl)ethyl]piperidin-4-yl]-6-(3-fluorophenyl)pyridine-3-carboxamide (PubChem CID 67267878) has the molecular formula C27H30FN3O3 and a molecular weight of 463.55 g/mol. Its IUPAC name is N-[1-[1-(2,6-dimethoxyphenyl)ethyl]piperidin-4-yl]-6-(3-fluorophenyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[1-(2,6-dimethoxyphenyl)ethyl]piperidin-4-yl]-6-(3-fluorophenyl)pyridine-3-carboxamide
PubChem CID67267878
Molecular FormulaC27H30FN3O3
Molecular Weight463.55 g/mol
Exact Mass463.23
IUPAC NameN-[1-[1-(2,6-dimethoxyphenyl)ethyl]piperidin-4-yl]-6-(3-fluorophenyl)pyridine-3-carboxamide
SMILESCOc1cccc(OC)c1C(C)N1CCC(NC(=O)c2ccc(-c3cccc(F)c3)nc2)CC1
InChIInChI=1S/C27H30FN3O3/c1-18(26-24(33-2)8-5-9-25(26)34-3)31-14-12-22(13-15-31)30-27(32)20-10-11-23(29-17-20)19-6-4-7-21(28)16-19/h4-11,16-18,22H,12-15H2,1-3H3,(H,30,32)
InChIKeyBQSTVNFRQDHRNH-UHFFFAOYSA-N
XLogP4.86
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(2,6-dimethoxyphenyl)ethyl]piperidin-4-yl]-6-(3-fluorophenyl)pyridine-3-carboxamide?
The IUPAC name of N-[1-[1-(2,6-dimethoxyphenyl)ethyl]piperidin-4-yl]-6-(3-fluorophenyl)pyridine-3-carboxamide (CID 67267878) is N-[1-[1-(2,6-dimethoxyphenyl)ethyl]piperidin-4-yl]-6-(3-fluorophenyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[1-[1-(2,6-dimethoxyphenyl)ethyl]piperidin-4-yl]-6-(3-fluorophenyl)pyridine-3-carboxamide?
The canonical SMILES for N-[1-[1-(2,6-dimethoxyphenyl)ethyl]piperidin-4-yl]-6-(3-fluorophenyl)pyridine-3-carboxamide is COc1cccc(OC)c1C(C)N1CCC(NC(=O)c2ccc(-c3cccc(F)c3)nc2)CC1.
What is the InChIKey of N-[1-[1-(2,6-dimethoxyphenyl)ethyl]piperidin-4-yl]-6-(3-fluorophenyl)pyridine-3-carboxamide?
The InChIKey is BQSTVNFRQDHRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O3/c1-18(26-24(33-2)8-5-9-25(26)34-3)31-14-12-22(13-15-31)30-27(32)20-10-11-23(29-17-20)19-6-4-7-21(28)16-19/h4-11,16-18,22H,12-15H2,1-3H3,(H,30,32).
What are the key properties of N-[1-[1-(2,6-dimethoxyphenyl)ethyl]piperidin-4-yl]-6-(3-fluorophenyl)pyridine-3-carboxamide?
N-[1-[1-(2,6-dimethoxyphenyl)ethyl]piperidin-4-yl]-6-(3-fluorophenyl)pyridine-3-carboxamide has a molecular weight of 463.55 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(2,6-dimethoxyphenyl)ethyl]piperidin-4-yl]-6-(3-fluorophenyl)pyridine-3-carboxamide is sourced from PubChem (CID 67267878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).