N-[[3-(3-methoxyphenyl)-2-pyridinyl]methyl]-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide

C28H30F3N3O3 — CID 121412992

IUPACN-[[3-(3-methoxyphenyl)-2-pyridinyl]methyl]-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide
SMILESCOc1cccc(-c2cccnc2CN(CCOc2ccccc2C(F)(F)F)C(=O)C2CCNCC2)c1
InChIInChI=1S/C28H30F3N3O3/c1-36-22-7-4-6-21(18-22)23-8-5-13-33-25(23)19-34(27(35)20-11-14-32-15-12-20)16-17-37-26-10-3-2-9-24(26)28(29,30)31/h2-10,13,18,20,32H,11-12,14-17,19H2,1H3
InChIKeyKNBJDHRHQWDYSK-UHFFFAOYSA-N
MW513.56 g/mol
LogP5.18
Rot. Bonds9

About N-[[3-(3-methoxyphenyl)-2-pyridinyl]methyl]-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide

N-[[3-(3-methoxyphenyl)-2-pyridinyl]methyl]-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide (PubChem CID 121412992) has the molecular formula C28H30F3N3O3 and a molecular weight of 513.56 g/mol. Its IUPAC name is N-[[3-(3-methoxyphenyl)-2-pyridinyl]methyl]-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[[3-(3-methoxyphenyl)-2-pyridinyl]methyl]-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide
PubChem CID121412992
Molecular FormulaC28H30F3N3O3
Molecular Weight513.56 g/mol
Exact Mass513.22
IUPAC NameN-[[3-(3-methoxyphenyl)-2-pyridinyl]methyl]-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide
SMILESCOc1cccc(-c2cccnc2CN(CCOc2ccccc2C(F)(F)F)C(=O)C2CCNCC2)c1
InChIInChI=1S/C28H30F3N3O3/c1-36-22-7-4-6-21(18-22)23-8-5-13-33-25(23)19-34(27(35)20-11-14-32-15-12-20)16-17-37-26-10-3-2-9-24(26)28(29,30)31/h2-10,13,18,20,32H,11-12,14-17,19H2,1H3
InChIKeyKNBJDHRHQWDYSK-UHFFFAOYSA-N
XLogP5.18
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.56
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-methoxyphenyl)-2-pyridinyl]methyl]-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide?
The IUPAC name of N-[[3-(3-methoxyphenyl)-2-pyridinyl]methyl]-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide (CID 121412992) is N-[[3-(3-methoxyphenyl)-2-pyridinyl]methyl]-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[[3-(3-methoxyphenyl)-2-pyridinyl]methyl]-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide?
The canonical SMILES for N-[[3-(3-methoxyphenyl)-2-pyridinyl]methyl]-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide is COc1cccc(-c2cccnc2CN(CCOc2ccccc2C(F)(F)F)C(=O)C2CCNCC2)c1.
What is the InChIKey of N-[[3-(3-methoxyphenyl)-2-pyridinyl]methyl]-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide?
The InChIKey is KNBJDHRHQWDYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O3/c1-36-22-7-4-6-21(18-22)23-8-5-13-33-25(23)19-34(27(35)20-11-14-32-15-12-20)16-17-37-26-10-3-2-9-24(26)28(29,30)31/h2-10,13,18,20,32H,11-12,14-17,19H2,1H3.
What are the key properties of N-[[3-(3-methoxyphenyl)-2-pyridinyl]methyl]-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide?
N-[[3-(3-methoxyphenyl)-2-pyridinyl]methyl]-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide has a molecular weight of 513.56 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-methoxyphenyl)-2-pyridinyl]methyl]-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 121412992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).