N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-(2-methylbutanoyl)piperidine-4-carboxamide

C20H27F3N2O3 — CID 137362044

IUPACN-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-(2-methylbutanoyl)piperidine-4-carboxamide
SMILESCCC(C)C(=O)N1CCC(C(=O)NCc2ccc(OC)cc2C(F)(F)F)CC1
InChIInChI=1S/C20H27F3N2O3/c1-4-13(2)19(27)25-9-7-14(8-10-25)18(26)24-12-15-5-6-16(28-3)11-17(15)20(21,22)23/h5-6,11,13-14H,4,7-10,12H2,1-3H3,(H,24,26)
InChIKeyKTMXDIROEKJXJK-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.61
Rot. Bonds6

About N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-(2-methylbutanoyl)piperidine-4-carboxamide

N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-(2-methylbutanoyl)piperidine-4-carboxamide (PubChem CID 137362044) has the molecular formula C20H27F3N2O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-(2-methylbutanoyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-(2-methylbutanoyl)piperidine-4-carboxamide
PubChem CID137362044
Molecular FormulaC20H27F3N2O3
Molecular Weight400.44 g/mol
Exact Mass400.20
IUPAC NameN-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-(2-methylbutanoyl)piperidine-4-carboxamide
SMILESCCC(C)C(=O)N1CCC(C(=O)NCc2ccc(OC)cc2C(F)(F)F)CC1
InChIInChI=1S/C20H27F3N2O3/c1-4-13(2)19(27)25-9-7-14(8-10-25)18(26)24-12-15-5-6-16(28-3)11-17(15)20(21,22)23/h5-6,11,13-14H,4,7-10,12H2,1-3H3,(H,24,26)
InChIKeyKTMXDIROEKJXJK-UHFFFAOYSA-N
XLogP3.61
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-(2-methylbutanoyl)piperidine-4-carboxamide?
The IUPAC name of N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-(2-methylbutanoyl)piperidine-4-carboxamide (CID 137362044) is N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-(2-methylbutanoyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-(2-methylbutanoyl)piperidine-4-carboxamide?
The canonical SMILES for N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-(2-methylbutanoyl)piperidine-4-carboxamide is CCC(C)C(=O)N1CCC(C(=O)NCc2ccc(OC)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-(2-methylbutanoyl)piperidine-4-carboxamide?
The InChIKey is KTMXDIROEKJXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N2O3/c1-4-13(2)19(27)25-9-7-14(8-10-25)18(26)24-12-15-5-6-16(28-3)11-17(15)20(21,22)23/h5-6,11,13-14H,4,7-10,12H2,1-3H3,(H,24,26).
What are the key properties of N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-(2-methylbutanoyl)piperidine-4-carboxamide?
N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-(2-methylbutanoyl)piperidine-4-carboxamide has a molecular weight of 400.44 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-(2-methylbutanoyl)piperidine-4-carboxamide is sourced from PubChem (CID 137362044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).