4-[(4-hydroxyphenoxy)methyl]-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide

C21H23F3N2O3 — CID 67236752

IUPAC4-[(4-hydroxyphenoxy)methyl]-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESCc1cc(NC(=O)N2CCC(COc3ccc(O)cc3)CC2)ccc1C(F)(F)F
InChIInChI=1S/C21H23F3N2O3/c1-14-12-16(2-7-19(14)21(22,23)24)25-20(28)26-10-8-15(9-11-26)13-29-18-5-3-17(27)4-6-18/h2-7,12,15,27H,8-11,13H2,1H3,(H,25,28)
InChIKeyRTQVJEMYTDPIFI-UHFFFAOYSA-N
MW408.42 g/mol
LogP5.04
Rot. Bonds4

About 4-[(4-hydroxyphenoxy)methyl]-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide

4-[(4-hydroxyphenoxy)methyl]-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide (PubChem CID 67236752) has the molecular formula C21H23F3N2O3 and a molecular weight of 408.42 g/mol. Its IUPAC name is 4-[(4-hydroxyphenoxy)methyl]-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[(4-hydroxyphenoxy)methyl]-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
PubChem CID67236752
Molecular FormulaC21H23F3N2O3
Molecular Weight408.42 g/mol
Exact Mass408.17
IUPAC Name4-[(4-hydroxyphenoxy)methyl]-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESCc1cc(NC(=O)N2CCC(COc3ccc(O)cc3)CC2)ccc1C(F)(F)F
InChIInChI=1S/C21H23F3N2O3/c1-14-12-16(2-7-19(14)21(22,23)24)25-20(28)26-10-8-15(9-11-26)13-29-18-5-3-17(27)4-6-18/h2-7,12,15,27H,8-11,13H2,1H3,(H,25,28)
InChIKeyRTQVJEMYTDPIFI-UHFFFAOYSA-N
XLogP5.04
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.42
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxyphenoxy)methyl]-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The IUPAC name of 4-[(4-hydroxyphenoxy)methyl]-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide (CID 67236752) is 4-[(4-hydroxyphenoxy)methyl]-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[(4-hydroxyphenoxy)methyl]-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[(4-hydroxyphenoxy)methyl]-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide is Cc1cc(NC(=O)N2CCC(COc3ccc(O)cc3)CC2)ccc1C(F)(F)F.
What is the InChIKey of 4-[(4-hydroxyphenoxy)methyl]-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The InChIKey is RTQVJEMYTDPIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O3/c1-14-12-16(2-7-19(14)21(22,23)24)25-20(28)26-10-8-15(9-11-26)13-29-18-5-3-17(27)4-6-18/h2-7,12,15,27H,8-11,13H2,1H3,(H,25,28).
What are the key properties of 4-[(4-hydroxyphenoxy)methyl]-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
4-[(4-hydroxyphenoxy)methyl]-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide has a molecular weight of 408.42 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxyphenoxy)methyl]-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 67236752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).